3-(benzylsulfamoyl)-4-methoxybenzoic acid

C15H15NO5S — CID 693909

IUPAC3-(benzylsulfamoyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C15H15NO5S/c1-21-13-8-7-12(15(17)18)9-14(13)22(19,20)16-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3,(H,17,18)
InChIKeySJISTPPJHYQHCI-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.87
Rot. Bonds6

About 3-(benzylsulfamoyl)-4-methoxybenzoic acid

3-(benzylsulfamoyl)-4-methoxybenzoic acid (PubChem CID 693909) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is 3-(benzylsulfamoyl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(benzylsulfamoyl)-4-methoxybenzoic acid
PubChem CID693909
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Name3-(benzylsulfamoyl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C15H15NO5S/c1-21-13-8-7-12(15(17)18)9-14(13)22(19,20)16-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3,(H,17,18)
InChIKeySJISTPPJHYQHCI-UHFFFAOYSA-N
XLogP1.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,2-dimethylpropylsulfamoyl)-4-methoxybenzoic acid
CID 61168021
4-methoxy-3-(thiophen-2-ylmethylsulfamoyl)benzoic acid
CID 43242507
3-(cyclopropylmethylsulfamoyl)-4-methoxybenzoic acid
CID 28511770
N-benzyl-5-chloro-2-methoxybenzenesulfonamide
CID 801444
N-benzyl-5-ethyl-2-methoxybenzenesulfonamide
CID 847868
N-benzyl-5-iodo-2-methoxybenzenesulfonamide
CID 1325962
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-4-methoxybenzoic acid
CID 45413467
3-(benzylsulfamoyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-4-methoxybenzamide
CID 28557712
3-(benzylsulfamoyl)-4-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 28557709
3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methoxybenzoic acid
CID 115358266
4-methoxy-3-[(2-methoxyphenyl)sulfamoyl]benzoic acid
CID 777278
3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99979035

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfamoyl)-4-methoxybenzoic acid?
The IUPAC name of 3-(benzylsulfamoyl)-4-methoxybenzoic acid (CID 693909) is 3-(benzylsulfamoyl)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(benzylsulfamoyl)-4-methoxybenzoic acid?
The canonical SMILES for 3-(benzylsulfamoyl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccccc1.
What is the InChIKey of 3-(benzylsulfamoyl)-4-methoxybenzoic acid?
The InChIKey is SJISTPPJHYQHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-21-13-8-7-12(15(17)18)9-14(13)22(19,20)16-10-11-5-3-2-4-6-11/h2-9,16H,10H2,1H3,(H,17,18).
What are the key properties of 3-(benzylsulfamoyl)-4-methoxybenzoic acid?
3-(benzylsulfamoyl)-4-methoxybenzoic acid has a molecular weight of 321.35 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfamoyl)-4-methoxybenzoic acid is sourced from PubChem (CID 693909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).