4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid

C15H16N2O4S — CID 99977103

IUPAC4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid
SMILESC[C@@H](Nc1ccc(C(=O)O)cc1S(N)(=O)=O)c1ccccc1
InChIInChI=1S/C15H16N2O4S/c1-10(11-5-3-2-4-6-11)17-13-8-7-12(15(18)19)9-14(13)22(16,20)21/h2-10,17H,1H3,(H,18,19)(H2,16,20,21)/t10-/m1/s1
InChIKeyUBRRZCPYYZHDNJ-SNVBAGLBSA-N
MW320.37 g/mol
LogP2.21
Rot. Bonds5

About 4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid

4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid (PubChem CID 99977103) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid
PubChem CID99977103
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid
SMILESC[C@@H](Nc1ccc(C(=O)O)cc1S(N)(=O)=O)c1ccccc1
InChIInChI=1S/C15H16N2O4S/c1-10(11-5-3-2-4-6-11)17-13-8-7-12(15(18)19)9-14(13)22(16,20)21/h2-10,17H,1H3,(H,18,19)(H2,16,20,21)/t10-/m1/s1
InChIKeyUBRRZCPYYZHDNJ-SNVBAGLBSA-N
XLogP2.21
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic 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-[[(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-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978634
3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99979027
3-(3-hydroxypropylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978739
4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132654268
3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978841
3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99980524
3-chloro-4-(1-phenylethylamino)benzoic acid
CID 63088121
4-(1-methoxypropan-2-ylamino)-3-sulfamoylbenzoic acid
CID 132649855
3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978937
4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979283

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid?
The IUPAC name of 4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid (CID 99977103) is 4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid.
What is the SMILES notation for 4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid?
The canonical SMILES for 4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid is C[C@@H](Nc1ccc(C(=O)O)cc1S(N)(=O)=O)c1ccccc1.
What is the InChIKey of 4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid?
The InChIKey is UBRRZCPYYZHDNJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-10(11-5-3-2-4-6-11)17-13-8-7-12(15(18)19)9-14(13)22(16,20)21/h2-10,17H,1H3,(H,18,19)(H2,16,20,21)/t10-/m1/s1.
What are the key properties of 4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid?
4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid has a molecular weight of 320.37 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid is sourced from PubChem (CID 99977103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).