3-methyl-4-[[3-[(S)-methylsulfinyl]phenyl]sulfamoyl]benzoic acid

C15H15NO5S2 — CID 96540238

IUPAC3-methyl-4-[[3-[(S)-methylsulfinyl]phenyl]sulfamoyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1S(=O)(=O)Nc1cccc([S@](C)=O)c1
InChIInChI=1S/C15H15NO5S2/c1-10-8-11(15(17)18)6-7-14(10)23(20,21)16-12-4-3-5-13(9-12)22(2)19/h3-9,16H,1-2H3,(H,17,18)/t22-/m0/s1
InChIKeyRWPDTQSNCWDRKT-QFIPXVFZSA-N
MW353.42 g/mol
LogP2.23
Rot. Bonds5

About 3-methyl-4-[[3-[(S)-methylsulfinyl]phenyl]sulfamoyl]benzoic acid

3-methyl-4-[[3-[(S)-methylsulfinyl]phenyl]sulfamoyl]benzoic acid (PubChem CID 96540238) has the molecular formula C15H15NO5S2 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-methyl-4-[[3-[(S)-methylsulfinyl]phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[3-[(S)-methylsulfinyl]phenyl]sulfamoyl]benzoic acid
PubChem CID96540238
Molecular FormulaC15H15NO5S2
Molecular Weight353.42 g/mol
Exact Mass353.04
IUPAC Name3-methyl-4-[[3-[(S)-methylsulfinyl]phenyl]sulfamoyl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1S(=O)(=O)Nc1cccc([S@](C)=O)c1
InChIInChI=1S/C15H15NO5S2/c1-10-8-11(15(17)18)6-7-14(10)23(20,21)16-12-4-3-5-13(9-12)22(2)19/h3-9,16H,1-2H3,(H,17,18)/t22-/m0/s1
InChIKeyRWPDTQSNCWDRKT-QFIPXVFZSA-N
XLogP2.23
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2,5-dimethyl-N-(3-methylsulfinylphenyl)benzenesulfonamide
CID 75512057
4-[(4-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 2329150
4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid
CID 25335355
3-bromo-4-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid
CID 78850990
3-[(4-amino-2-methylphenyl)sulfonylamino]benzamide
CID 61107665
4-methoxy-3-[(3-methylphenyl)sulfamoyl]benzoic acid
CID 1332709
3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid
CID 24622089
3-[[3-[(3-chlorophenyl)sulfamoyl]phenyl]sulfamoyl]-4-methylbenzoic acid
CID 24502076
3-fluoro-4-(phenylsulfamoyl)benzoic acid
CID 79040936
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
3-[(5-cyano-2-methylphenyl)sulfonylamino]benzoic acid
CID 167981446
4-methyl-3-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfamoyl]benzoic acid
CID 8823584

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[3-[(S)-methylsulfinyl]phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-methyl-4-[[3-[(S)-methylsulfinyl]phenyl]sulfamoyl]benzoic acid (CID 96540238) is 3-methyl-4-[[3-[(S)-methylsulfinyl]phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[3-[(S)-methylsulfinyl]phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-methyl-4-[[3-[(S)-methylsulfinyl]phenyl]sulfamoyl]benzoic acid is Cc1cc(C(=O)O)ccc1S(=O)(=O)Nc1cccc([S@](C)=O)c1.
What is the InChIKey of 3-methyl-4-[[3-[(S)-methylsulfinyl]phenyl]sulfamoyl]benzoic acid?
The InChIKey is RWPDTQSNCWDRKT-QFIPXVFZSA-N. The full InChI is InChI=1S/C15H15NO5S2/c1-10-8-11(15(17)18)6-7-14(10)23(20,21)16-12-4-3-5-13(9-12)22(2)19/h3-9,16H,1-2H3,(H,17,18)/t22-/m0/s1.
What are the key properties of 3-methyl-4-[[3-[(S)-methylsulfinyl]phenyl]sulfamoyl]benzoic acid?
3-methyl-4-[[3-[(S)-methylsulfinyl]phenyl]sulfamoyl]benzoic acid has a molecular weight of 353.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[3-[(S)-methylsulfinyl]phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 96540238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).