3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid

C22H22N2O4S — CID 99979027

IUPAC3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
SMILESC[C@H](Nc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H22N2O4S/c1-16(18-10-6-3-7-11-18)24-20-13-12-19(22(25)26)14-21(20)29(27,28)23-15-17-8-4-2-5-9-17/h2-14,16,23-24H,15H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyGTTFHJNNVINBIX-INIZCTEOSA-N
MW410.50 g/mol
LogP4.04
Rot. Bonds8

About 3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid

3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid (PubChem CID 99979027) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
PubChem CID99979027
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
SMILESC[C@H](Nc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H22N2O4S/c1-16(18-10-6-3-7-11-18)24-20-13-12-19(22(25)26)14-21(20)29(27,28)23-15-17-8-4-2-5-9-17/h2-14,16,23-24H,15H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyGTTFHJNNVINBIX-INIZCTEOSA-N
XLogP4.04
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978634
3-(3-hydroxypropylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978739
4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132654268
3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99980524
3-(benzylsulfamoyl)-4-[[(2S)-1-methoxypropan-2-yl]amino]benzoic acid
CID 99979084
3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978841
3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99977879
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99977870
3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978937
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99979450
4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid
CID 99977103
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978536

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid?
The IUPAC name of 3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid (CID 99979027) is 3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid.
What is the SMILES notation for 3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid?
The canonical SMILES for 3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid is C[C@H](Nc1ccc(C(=O)O)cc1S(=O)(=O)NCc1ccccc1)c1ccccc1.
What is the InChIKey of 3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid?
The InChIKey is GTTFHJNNVINBIX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-16(18-10-6-3-7-11-18)24-20-13-12-19(22(25)26)14-21(20)29(27,28)23-15-17-8-4-2-5-9-17/h2-14,16,23-24H,15H2,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of 3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid?
3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid has a molecular weight of 410.50 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid is sourced from PubChem (CID 99979027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).