4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide

C13H17N5O4S — CID 133279785

IUPAC4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCc2c(C)n[nH]c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N5O4S/c1-8-11(9(2)17-16-8)7-15-12-5-4-10(23(21,22)14-3)6-13(12)18(19)20/h4-6,14-15H,7H2,1-3H3,(H,16,17)
InChIKeyLNDPUWJPXSMASB-UHFFFAOYSA-N
MW339.38 g/mol
LogP1.45
Rot. Bonds6

About 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide

4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 133279785) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID133279785
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC Name4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NCc2c(C)n[nH]c2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N5O4S/c1-8-11(9(2)17-16-8)7-15-12-5-4-10(23(21,22)14-3)6-13(12)18(19)20/h4-6,14-15H,7H2,1-3H3,(H,16,17)
InChIKeyLNDPUWJPXSMASB-UHFFFAOYSA-N
XLogP1.45
TPSA130.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 51.45
H-Bond Donors ≤ 53
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)benzenesulfonamide
CID 9280104
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
N-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methylamino]-3-nitrobenzenesulfonamide
CID 133414972
3-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-nitroaniline
CID 82864525
2-chloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43682174
3,4-diethyl-5-[(4-methylsulfonyl-2-nitroanilino)methyl]-1H-pyridazin-6-one
CID 133367443
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide
CID 43743967
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310437
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266
4-[[2-(dimethylamino)-4-methylpentyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 42943551
4-(azetidin-3-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 66186796

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide (CID 133279785) is 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(NCc2c(C)n[nH]c2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is LNDPUWJPXSMASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4S/c1-8-11(9(2)17-16-8)7-15-12-5-4-10(23(21,22)14-3)6-13(12)18(19)20/h4-6,14-15H,7H2,1-3H3,(H,16,17).
What are the key properties of 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide?
4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 339.38 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133279785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).