3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid

C15H14N2O6S — CID 886334

IUPAC3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C15H14N2O6S/c1-9-6-11(15(18)19)7-14(10(9)2)24(22,23)16-12-4-3-5-13(8-12)17(20)21/h3-8,16H,1-2H3,(H,18,19)
InChIKeyYCXSKXINYZRFOL-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.71
Rot. Bonds5

About 3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid

3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid (PubChem CID 886334) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is 3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid
PubChem CID886334
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C15H14N2O6S/c1-9-6-11(15(18)19)7-14(10(9)2)24(22,23)16-12-4-3-5-13(8-12)17(20)21/h3-8,16H,1-2H3,(H,18,19)
InChIKeyYCXSKXINYZRFOL-UHFFFAOYSA-N
XLogP2.71
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid
CID 24622089
1,5-dimethyl-N-(3-nitrophenyl)pyrazole-4-sulfonamide
CID 22774102
3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid
CID 7516340
3-[[3-(cyclopropylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 22109123
4-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]benzamide
CID 26487023
4-methoxy-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide
CID 94618191
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516597
3-(4-chlorophenyl)sulfonyl-2,5-dimethyl-N-(3-nitrophenyl)benzenesulfonamide
CID 2213482
3-methyl-5-[(3-nitrophenyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175978275
2-bromo-N-(3-nitrophenyl)benzenesulfonamide
CID 26952317
3-[[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 24654087

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid (CID 886334) is 3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of 3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid?
The InChIKey is YCXSKXINYZRFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6S/c1-9-6-11(15(18)19)7-14(10(9)2)24(22,23)16-12-4-3-5-13(8-12)17(20)21/h3-8,16H,1-2H3,(H,18,19).
What are the key properties of 3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid?
3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid has a molecular weight of 350.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 886334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).