4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid

C15H15NO4S2 — CID 25335355

IUPAC4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid
SMILESCSc1cccc(NS(=O)(=O)c2cc(C(=O)O)ccc2C)c1
InChIInChI=1S/C15H15NO4S2/c1-10-6-7-11(15(17)18)8-14(10)22(19,20)16-12-4-3-5-13(9-12)21-2/h3-9,16H,1-2H3,(H,17,18)
InChIKeyDFSZYBWDGPDNLE-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.22
Rot. Bonds5

About 4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid

4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid (PubChem CID 25335355) has the molecular formula C15H15NO4S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid
PubChem CID25335355
Molecular FormulaC15H15NO4S2
Molecular Weight337.42 g/mol
Exact Mass337.04
IUPAC Name4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid
SMILESCSc1cccc(NS(=O)(=O)c2cc(C(=O)O)ccc2C)c1
InChIInChI=1S/C15H15NO4S2/c1-10-6-7-11(15(17)18)8-14(10)22(19,20)16-12-4-3-5-13(9-12)21-2/h3-9,16H,1-2H3,(H,17,18)
InChIKeyDFSZYBWDGPDNLE-UHFFFAOYSA-N
XLogP3.22
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-(3-methylsulfanylphenyl)-3-(phenylsulfamoyl)benzamide
CID 1252501
3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(3-methylsulfanylphenyl)benzamide
CID 126415688
3-[(2,5-dimethylphenyl)sulfonylamino]-N-(3-methylsulfanylphenyl)benzamide
CID 30684354
3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid
CID 24502076
2,4-dimethyl-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 2089878
4-methyl-3-[(3-morpholin-4-ylphenyl)sulfamoyl]benzoic acid
CID 51121483
3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid
CID 167981446
3-[(2,3-difluorophenyl)sulfamoyl]-4-methylbenzoic acid
CID 52715195
4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 102747696
4-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid
CID 8823584
N,4-dimethyl-3-(phenylsulfamoyl)benzamide
CID 3894784
4-methyl-3-[(5-methyl-3-pyridinyl)sulfamoyl]benzoic acid
CID 107584612

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid (CID 25335355) is 4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid is CSc1cccc(NS(=O)(=O)c2cc(C(=O)O)ccc2C)c1.
What is the InChIKey of 4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid?
The InChIKey is DFSZYBWDGPDNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S2/c1-10-6-7-11(15(17)18)8-14(10)22(19,20)16-12-4-3-5-13(9-12)21-2/h3-9,16H,1-2H3,(H,17,18).
What are the key properties of 4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid?
4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 25335355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).