3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid

C18H22N2O5S — CID 99979084

IUPAC3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
SMILESCOC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C18H22N2O5S/c1-13(12-25-2)20-16-9-8-15(18(21)22)10-17(16)26(23,24)19-11-14-6-4-3-5-7-14/h3-10,13,19-20H,11-12H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyNGMFWQOGFOKGHD-ZDUSSCGKSA-N
MW378.45 g/mol
LogP2.31
Rot. Bonds9

About 3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid

3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid (PubChem CID 99979084) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
PubChem CID99979084
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
SMILESCOC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C18H22N2O5S/c1-13(12-25-2)20-16-9-8-15(18(21)22)10-17(16)26(23,24)19-11-14-6-4-3-5-7-14/h3-10,13,19-20H,11-12H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyNGMFWQOGFOKGHD-ZDUSSCGKSA-N
XLogP2.31
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(tert-butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652548
4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 132651455
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 99978969
3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99979027
4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132651311
3-(butylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652547
3-(3-hydroxypropylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652725
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99977956
3-(butan-2-ylsulfamoyl)-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 132652557
4-[[(2S)-1-methoxypropan-2-yl]amino]-3-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99980434
4-(1-methoxypropan-2-ylamino)-3-sulfamoylbenzoic acid
CID 132649855
3-(cycloheptylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99978489

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid?
The IUPAC name of 3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid (CID 99979084) is 3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid?
The canonical SMILES for 3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid is COC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccccc1.
What is the InChIKey of 3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid?
The InChIKey is NGMFWQOGFOKGHD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-13(12-25-2)20-16-9-8-15(18(21)22)10-17(16)26(23,24)19-11-14-6-4-3-5-7-14/h3-10,13,19-20H,11-12H2,1-2H3,(H,21,22)/t13-/m0/s1.
What are the key properties of 3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid?
3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid has a molecular weight of 378.45 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid is sourced from PubChem (CID 99979084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).