4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid

C17H17NO7S — CID 11199818

IUPAC4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](c2ccc(C(=O)O)cc2)[C@H](O)C(=O)O)cc1
InChIInChI=1S/C17H17NO7S/c1-10-2-8-13(9-3-10)26(24,25)18-14(15(19)17(22)23)11-4-6-12(7-5-11)16(20)21/h2-9,14-15,18-19H,1H3,(H,20,21)(H,22,23)/t14-,15+/m1/s1
InChIKeyFUPZGFWLPNADEI-CABCVRRESA-N
MW379.39 g/mol
LogP1.16
Rot. Bonds7

About 4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid

4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid (PubChem CID 11199818) has the molecular formula C17H17NO7S and a molecular weight of 379.39 g/mol. Its IUPAC name is 4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid
PubChem CID11199818
Molecular FormulaC17H17NO7S
Molecular Weight379.39 g/mol
Exact Mass379.07
IUPAC Name4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](c2ccc(C(=O)O)cc2)[C@H](O)C(=O)O)cc1
InChIInChI=1S/C17H17NO7S/c1-10-2-8-13(9-3-10)26(24,25)18-14(15(19)17(22)23)11-4-6-12(7-5-11)16(20)21/h2-9,14-15,18-19H,1H3,(H,20,21)(H,22,23)/t14-,15+/m1/s1
InChIKeyFUPZGFWLPNADEI-CABCVRRESA-N
XLogP1.16
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid with MolForge

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Related Compounds

(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid
CID 102211028
2-hydroxy-N,N-dimethyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 11013907
(2S,3R)-2-hydroxy-N,N-dimethyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 15364003
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
diethyl 2-[(4-methylphenyl)-[(4-methylphenyl)sulfonylamino]methyl]propanedioate
CID 23659117
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 122378100
(2R)-2-[(S)-(4-chlorophenyl)-[(4-methylphenyl)sulfonylamino]methyl]-5-(dimethylamino)-5-oxopentanoic acid
CID 122378103
N-[(1R,2R)-2-bromo-3-oxo-1,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 102280789
4-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 21307132
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
N-[(1S,2S)-1-(4-fluorophenyl)-3-oxo-2,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135064335

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid?
The IUPAC name of 4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid (CID 11199818) is 4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid is Cc1ccc(S(=O)(=O)N[C@H](c2ccc(C(=O)O)cc2)[C@H](O)C(=O)O)cc1.
What is the InChIKey of 4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid?
The InChIKey is FUPZGFWLPNADEI-CABCVRRESA-N. The full InChI is InChI=1S/C17H17NO7S/c1-10-2-8-13(9-3-10)26(24,25)18-14(15(19)17(22)23)11-4-6-12(7-5-11)16(20)21/h2-9,14-15,18-19H,1H3,(H,20,21)(H,22,23)/t14-,15+/m1/s1.
What are the key properties of 4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid?
4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid has a molecular weight of 379.39 g/mol, XLogP of 1.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-carboxy-2-hydroxy-1-[(4-methylphenyl)sulfonylamino]ethyl]benzoic acid is sourced from PubChem (CID 11199818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).