4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid

C15H14N2O7S — CID 71878117

IUPAC4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O7S/c1-9-3-5-11(8-13(9)17(20)21)25(22,23)16-12-7-10(15(18)19)4-6-14(12)24-2/h3-8,16H,1-2H3,(H,18,19)
InChIKeyZEKAACLQUHAPFG-UHFFFAOYSA-N
MW366.35 g/mol
LogP2.41
Rot. Bonds6

About 4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid

4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid (PubChem CID 71878117) has the molecular formula C15H14N2O7S and a molecular weight of 366.35 g/mol. Its IUPAC name is 4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
PubChem CID71878117
Molecular FormulaC15H14N2O7S
Molecular Weight366.35 g/mol
Exact Mass366.05
IUPAC Name4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O7S/c1-9-3-5-11(8-13(9)17(20)21)25(22,23)16-12-7-10(15(18)19)4-6-14(12)24-2/h3-8,16H,1-2H3,(H,18,19)
InChIKeyZEKAACLQUHAPFG-UHFFFAOYSA-N
XLogP2.41
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.41
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

4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
3-[[4-[4-[(5-carboxy-2-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-4-methoxybenzoic acid
CID 11308016
methyl 4,5-dimethoxy-2-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoate
CID 4824340
3-[(4-acetamido-3-methoxyphenyl)sulfonylamino]-4-methylbenzoic acid
CID 2441956
5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 21065061
N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 2947742
3,4,5-trimethoxy-N'-(4-methyl-3-nitrophenyl)sulfonylbenzohydrazide
CID 26680885
N-(4-fluoro-2-methylphenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 4815997
N-methyl-4-[(4-methyl-3-nitrophenyl)sulfonylamino]-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 24980139
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 107848426
N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 18266925
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid (CID 71878117) is 4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid is COc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid?
The InChIKey is ZEKAACLQUHAPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O7S/c1-9-3-5-11(8-13(9)17(20)21)25(22,23)16-12-7-10(15(18)19)4-6-14(12)24-2/h3-8,16H,1-2H3,(H,18,19).
What are the key properties of 4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid?
4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid has a molecular weight of 366.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(4-methyl-3-nitrophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 71878117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).