3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid

C23H24N2O5S — CID 99979035

IUPAC3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H24N2O5S/c1-30-20-10-7-17(8-11-20)13-14-24-21-12-9-19(23(26)27)15-22(21)31(28,29)25-16-18-5-3-2-4-6-18/h2-12,15,24-25H,13-14,16H2,1H3,(H,26,27)
InChIKeyVAUXUJDOBIAKSW-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.53
Rot. Bonds10

About 3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid

3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid (PubChem CID 99979035) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
PubChem CID99979035
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
SMILESCOc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H24N2O5S/c1-30-20-10-7-17(8-11-20)13-14-24-21-12-9-19(23(26)27)15-22(21)31(28,29)25-16-18-5-3-2-4-6-18/h2-12,15,24-25H,13-14,16H2,1H3,(H,26,27)
InChIKeyVAUXUJDOBIAKSW-UHFFFAOYSA-N
XLogP3.53
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99978018
4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid
CID 99980531
4-(2-phenylethylamino)-3-(2-phenylethylsulfamoyl)benzoic acid
CID 99979352
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid
CID 99988535
5-(benzylsulfamoyl)-2-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99984297
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99979450
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid
CID 99979401
4-fluoro-3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid
CID 9160344
4-(2-phenylethylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977513
3-(benzylsulfamoyl)-4-methoxybenzoic acid
CID 693909
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99979486
3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99979084

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid?
The IUPAC name of 3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid (CID 99979035) is 3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid.
What is the SMILES notation for 3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid?
The canonical SMILES for 3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid is COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NCc2ccccc2)cc1.
What is the InChIKey of 3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid?
The InChIKey is VAUXUJDOBIAKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-30-20-10-7-17(8-11-20)13-14-24-21-12-9-19(23(26)27)15-22(21)31(28,29)25-16-18-5-3-2-4-6-18/h2-12,15,24-25H,13-14,16H2,1H3,(H,26,27).
What are the key properties of 3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid?
3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid has a molecular weight of 440.52 g/mol, XLogP of 3.53, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid is sourced from PubChem (CID 99979035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).