3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid

C19H24N2O4S — CID 99977879

IUPAC3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
SMILESCC[C@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1N[C@H](C)c1ccccc1
InChIInChI=1S/C19H24N2O4S/c1-4-13(2)21-26(24,25)18-12-16(19(22)23)10-11-17(18)20-14(3)15-8-6-5-7-9-15/h5-14,20-21H,4H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyQJYZNUCMVCFUMF-UONOGXRCSA-N
MW376.48 g/mol
LogP3.63
Rot. Bonds8

About 3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid

3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid (PubChem CID 99977879) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
PubChem CID99977879
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
SMILESCC[C@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1N[C@H](C)c1ccccc1
InChIInChI=1S/C19H24N2O4S/c1-4-13(2)21-26(24,25)18-12-16(19(22)23)10-11-17(18)20-14(3)15-8-6-5-7-9-15/h5-14,20-21H,4H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyQJYZNUCMVCFUMF-UONOGXRCSA-N
XLogP3.63
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid with MolForge

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Related Compounds

3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99977870
4-[[(2S)-pentan-2-yl]amino]-3-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99979283
3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978634
3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99979027
3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99980524
4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid
CID 99977103
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
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
4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99981030

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid?
The IUPAC name of 3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid (CID 99977879) is 3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid?
The canonical SMILES for 3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid is CC[C@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1N[C@H](C)c1ccccc1.
What is the InChIKey of 3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid?
The InChIKey is QJYZNUCMVCFUMF-UONOGXRCSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-4-13(2)21-26(24,25)18-12-16(19(22)23)10-11-17(18)20-14(3)15-8-6-5-7-9-15/h5-14,20-21H,4H2,1-3H3,(H,22,23)/t13-,14+/m0/s1.
What are the key properties of 3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid?
3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid has a molecular weight of 376.48 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid is sourced from PubChem (CID 99977879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).