3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid

C16H17NO4S — CID 56797687

IUPAC3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid
SMILESCc1cc(C)cc(N(C)S(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H17NO4S/c1-11-7-12(2)9-14(8-11)17(3)22(20,21)15-6-4-5-13(10-15)16(18)19/h4-10H,1-3H3,(H,18,19)
InChIKeyTUQPDRAPBHVIJD-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.83
Rot. Bonds4

About 3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid

3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid (PubChem CID 56797687) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid
PubChem CID56797687
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid
SMILESCc1cc(C)cc(N(C)S(=O)(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C16H17NO4S/c1-11-7-12(2)9-14(8-11)17(3)22(20,21)15-6-4-5-13(10-15)16(18)19/h4-10H,1-3H3,(H,18,19)
InChIKeyTUQPDRAPBHVIJD-UHFFFAOYSA-N
XLogP2.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,3-dimethylphenyl)-methylsulfamoyl]benzoic acid
CID 94622722
3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzoic acid
CID 90342776
N-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]-N-phenylbenzamide
CID 26536520
3-[methyl(phenyl)sulfamoyl]benzamide
CID 47102696
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
N-tert-butyl-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 2670988
3-[cyclopropyl(methyl)sulfamoyl]benzoic acid
CID 43247619
N-tert-butyl-3-[methyl(phenyl)sulfamoyl]benzamide
CID 4963740
3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid
CID 100552976
3-[[4-[methyl-(3-methylphenyl)sulfamoyl]benzoyl]amino]benzoic acid
CID 992228
4-[benzenesulfonyl(methyl)amino]benzoic acid
CID 804306
3-[cyclopentyl(methyl)sulfamoyl]benzoic acid
CID 43213252

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid?
The IUPAC name of 3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid (CID 56797687) is 3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid is Cc1cc(C)cc(N(C)S(=O)(=O)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid?
The InChIKey is TUQPDRAPBHVIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11-7-12(2)9-14(8-11)17(3)22(20,21)15-6-4-5-13(10-15)16(18)19/h4-10H,1-3H3,(H,18,19).
What are the key properties of 3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid?
3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid has a molecular weight of 319.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid is sourced from PubChem (CID 56797687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).