3-[3-(methanesulfonamidomethyl)phenyl]benzoic acid

C15H15NO4S — CID 131955099

IUPAC3-[3-(methanesulfonamidomethyl)phenyl]benzoic acid
SMILESCS(=O)(=O)NCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C15H15NO4S/c1-21(19,20)16-10-11-4-2-5-12(8-11)13-6-3-7-14(9-13)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
InChIKeySPDMRDWNPIVNCJ-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.10
Rot. Bonds5

About 3-[3-(methanesulfonamidomethyl)phenyl]benzoic acid

3-[3-(methanesulfonamidomethyl)phenyl]benzoic acid (PubChem CID 131955099) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-[3-(methanesulfonamidomethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(methanesulfonamidomethyl)phenyl]benzoic acid
PubChem CID131955099
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name3-[3-(methanesulfonamidomethyl)phenyl]benzoic acid
SMILESCS(=O)(=O)NCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C15H15NO4S/c1-21(19,20)16-10-11-4-2-5-12(8-11)13-6-3-7-14(9-13)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
InChIKeySPDMRDWNPIVNCJ-UHFFFAOYSA-N
XLogP2.10
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(S)-amino(carboxy)methyl]-3-methylbenzoic acid
CID 5311261
3-[(2r)-2-[(Benzylsulfonyl)amino]-2-(Dihydroxyboranyl)ethyl]benzoic Acid
CID 49837194
2-(Benzylsulfamoyl)benzoic acid
CID 83379931
3-(Aminomethyl)benzoic acid
CID 506073
3-(4-Carbamoylphenyl)benzoic acid
CID 126484502
3-[(2-Phenylethyl)sulfamoyl]benzoic acid
CID 2473940
4-((4-Tert-butylbenzenesulfonamido)methyl)benzoic acid
CID 773537
4-(2-Methanesulfonamidoethyl)benzoic acid
CID 7131920
3-[2-(3-Methylphenyl)ethylsulfamoyl]benzoic acid
CID 71458929
4-[Amino(carboxy)methyl]-3-methylbenzoic acid
CID 3931705
4''-[1-Methyl-2-(propane-2-sulfonylamino)-ethyl]-biphenyl-4-carboxylic acid
CID 10713611
(S)-30-(2-Amino-2-carboxyethyl)biphenyl-3-carboxylic acid
CID 46227024

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methanesulfonamidomethyl)phenyl]benzoic acid?
The IUPAC name of 3-[3-(methanesulfonamidomethyl)phenyl]benzoic acid (CID 131955099) is 3-[3-(methanesulfonamidomethyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[3-(methanesulfonamidomethyl)phenyl]benzoic acid?
The canonical SMILES for 3-[3-(methanesulfonamidomethyl)phenyl]benzoic acid is CS(=O)(=O)NCc1cccc(-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[3-(methanesulfonamidomethyl)phenyl]benzoic acid?
The InChIKey is SPDMRDWNPIVNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-21(19,20)16-10-11-4-2-5-12(8-11)13-6-3-7-14(9-13)15(17)18/h2-9,16H,10H2,1H3,(H,17,18).
What are the key properties of 3-[3-(methanesulfonamidomethyl)phenyl]benzoic acid?
3-[3-(methanesulfonamidomethyl)phenyl]benzoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methanesulfonamidomethyl)phenyl]benzoic acid is sourced from PubChem (CID 131955099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).