N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide

C17H22N4O4S — CID 51160058

IUPACN-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCCN(C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O4S/c1-18-26(24,25)15-9-10-16(17(13-15)21(22)23)19-11-6-12-20(2)14-7-4-3-5-8-14/h3-5,7-10,13,18-19H,6,11-12H2,1-2H3
InChIKeyXXOCOHYLUUEXPK-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.44
Rot. Bonds9

About N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide

N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide (PubChem CID 51160058) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide
PubChem CID51160058
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC NameN-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCCCN(C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O4S/c1-18-26(24,25)15-9-10-16(17(13-15)21(22)23)19-11-6-12-20(2)14-7-4-3-5-8-14/h3-5,7-10,13,18-19H,6,11-12H2,1-2H3
InChIKeyXXOCOHYLUUEXPK-UHFFFAOYSA-N
XLogP2.44
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide
CID 9108749
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9110117
4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42943551
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
4-[3-(2,6-dimethylmorpholin-4-yl)propylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 24623806
4-[2-(5-bromofuran-2-yl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133375156
N'-methyl-N-(3-nitropyridin-1-ium-2-yl)-N'-phenylpropane-1,3-diamine
CID 9108750
N'-methyl-N-(2-nitro-3-pyridinyl)-N'-phenylpropane-1,3-diamine
CID 115585416
4-[2-(2,4-difluorophenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133302386
3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide
CID 9110863

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide (CID 51160058) is N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(NCCCN(C)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide?
The InChIKey is XXOCOHYLUUEXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-18-26(24,25)15-9-10-16(17(13-15)21(22)23)19-11-6-12-20(2)14-7-4-3-5-8-14/h3-5,7-10,13,18-19H,6,11-12H2,1-2H3.
What are the key properties of N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide?
N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-(N-methylanilino)propylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 51160058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).