N-(Methylsulfonyl)-3-nitroaniline - CAS 63228-62-6

Catalog:	BB032063
Product Name:	N-(Methylsulfonyl)-3-nitroaniline
CAS:	63228-62-6
Synonyms:	N-(3-nitrophenyl)methanesulfonamide; N-(3-nitrophenyl)methanesulfonamide

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Computed Properties

IUPAC Name:	N-(3-nitrophenyl)methanesulfonamide
Description:	N-(Methylsulfonyl)-3-nitroaniline (CAS# 63228-62-6) is a useful research chemical.
Molecular Weight:	216.21
Molecular Formula:	C7H8N2O4S
Canonical SMILES:	CS(=O)(=O)NC1=CC(=CC=C1)[N+](=O)[O-]
InChI:	InChI=1S/C7H8N2O4S/c1-14(12,13)8-6-3-2-4-7(5-6)9(10)11/h2-5,8H,1H3
InChI Key:	AMOWOCUREJPCKE-UHFFFAOYSA-N
Boiling Point:	356.5 °C at 760 mmHg
Density:	1.525 g/cm³
MDL:	MFCD00457404
LogP:	2.64330

Publication Number	Title	Priority Date
EP-2870143-B1	Triazole compounds as antivirals	20120706
US-2014010783-A1	Antiviral compounds	20120706
US-2015307461-A1	Antiviral compounds	20120706
WO-2012059932-A1	2, 4 -diaminopyrimidine derivatives as protein kinase inhibitors	20101101
EP-2137163-A1	Inhibitors of protein kinases	20070424

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Carbonyl Compounds

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[87-88-7]
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[1427004-19-0]
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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501
Signal Word:	Warning

Complexity:	303
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	216.02047791
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	216.02047791
Rotatable Bond Count:	2
Topological Polar Surface Area:	100 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2