N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide

C13H14N4O4S — CID 9280104

IUPACN-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCc2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4S/c1-14-22(20,21)11-4-5-12(13(7-11)17(18)19)16-9-10-3-2-6-15-8-10/h2-8,14,16H,9H2,1H3
InChIKeyPFPGOKYKEKDOQG-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.51
Rot. Bonds6

About N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide

N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide (PubChem CID 9280104) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide
PubChem CID9280104
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC NameN-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCc2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14N4O4S/c1-14-22(20,21)11-4-5-12(13(7-11)17(18)19)16-9-10-3-2-6-15-8-10/h2-8,14,16H,9H2,1H3
InChIKeyPFPGOKYKEKDOQG-UHFFFAOYSA-N
XLogP1.51
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725
2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 104757609
4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133279785
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
4-(difluoromethylsulfonyl)-2-nitro-N-[(4-pyridin-3-ylphenyl)methyl]aniline
CID 133332676
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 82845301
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
N-methyl-3-nitro-4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]benzenesulfonamide
CID 60605140
N-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]-3-nitrobenzenesulfonamide
CID 133414972
3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
CID 133310845
N-(3-chloro-4-methylphenyl)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 2902965

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide?
The IUPAC name of N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide (CID 9280104) is N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide?
The canonical SMILES for N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(NCc2cccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide?
The InChIKey is PFPGOKYKEKDOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-14-22(20,21)11-4-5-12(13(7-11)17(18)19)16-9-10-3-2-6-15-8-10/h2-8,14,16H,9H2,1H3.
What are the key properties of N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide?
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide has a molecular weight of 322.35 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 9280104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).