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

C15H15NO5S2 — CID 90342776

IUPAC3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzoic acid
SMILESCN(c1ccc(S(C)=O)cc1)S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H15NO5S2/c1-16(12-6-8-13(9-7-12)22(2)19)23(20,21)14-5-3-4-11(10-14)15(17)18/h3-10H,1-2H3,(H,17,18)
InChIKeyCFMYDEAMOJHMST-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.95
Rot. Bonds5

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

3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzoic acid (PubChem CID 90342776) has the molecular formula C15H15NO5S2 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzoic acid
PubChem CID90342776
Molecular FormulaC15H15NO5S2
Molecular Weight353.42 g/mol
Exact Mass353.04
IUPAC Name3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzoic acid
SMILESCN(c1ccc(S(C)=O)cc1)S(=O)(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C15H15NO5S2/c1-16(12-6-8-13(9-7-12)22(2)19)23(20,21)14-5-3-4-11(10-14)15(17)18/h3-10H,1-2H3,(H,17,18)
InChIKeyCFMYDEAMOJHMST-UHFFFAOYSA-N
XLogP1.95
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,5-dimethylphenyl)-methylsulfamoyl]benzoic acid
CID 56797687
N-(4-cyanophenyl)-3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzamide
CID 90342490
4-[benzenesulfonyl(methyl)amino]benzoic acid
CID 804306
3-[methyl(phenyl)sulfamoyl]benzamide
CID 47102696
3-[(2,3-dimethylphenyl)-methylsulfamoyl]benzoic acid
CID 94622722
N-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]-N-phenylbenzamide
CID 26536520
N-tert-butyl-3-[methyl(phenyl)sulfamoyl]benzamide
CID 4963740
N-benzyl-N-(1-cyclopropylethyl)-3-[methyl(phenyl)sulfamoyl]benzamide
CID 75854495
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
methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 8871525

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzoic acid (CID 90342776) is 3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzoic acid is CN(c1ccc(S(C)=O)cc1)S(=O)(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzoic acid?
The InChIKey is CFMYDEAMOJHMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S2/c1-16(12-6-8-13(9-7-12)22(2)19)23(20,21)14-5-3-4-11(10-14)15(17)18/h3-10H,1-2H3,(H,17,18).
What are the key properties of 3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzoic acid?
3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzoic acid has a molecular weight of 353.42 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(4-methylsulfinylphenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 90342776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).