4-[[(1R)-1-carboxy-2-(4-methylphenyl)ethyl]sulfamoyl]benzoic acid

C17H17NO6S — CID 16752661

IUPAC4-[[(1R)-1-carboxy-2-(4-methylphenyl)ethyl]sulfamoyl]benzoic acid
SMILESCc1ccc(C[C@@H](NS(=O)(=O)c2ccc(C(=O)O)cc2)C(=O)O)cc1
InChIInChI=1S/C17H17NO6S/c1-11-2-4-12(5-3-11)10-15(17(21)22)18-25(23,24)14-8-6-13(7-9-14)16(19)20/h2-9,15,18H,10H2,1H3,(H,19,20)(H,21,22)/t15-/m1/s1
InChIKeyNPVDDMUJKMVLKD-OAHLLOKOSA-N
MW363.39 g/mol
LogP1.67
Rot. Bonds7

About 4-[[(1R)-1-carboxy-2-(4-methylphenyl)ethyl]sulfamoyl]benzoic acid

4-[[(1R)-1-carboxy-2-(4-methylphenyl)ethyl]sulfamoyl]benzoic acid (PubChem CID 16752661) has the molecular formula C17H17NO6S and a molecular weight of 363.39 g/mol. Its IUPAC name is 4-[[(1R)-1-carboxy-2-(4-methylphenyl)ethyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-carboxy-2-(4-methylphenyl)ethyl]sulfamoyl]benzoic acid
PubChem CID16752661
Molecular FormulaC17H17NO6S
Molecular Weight363.39 g/mol
Exact Mass363.08
IUPAC Name4-[[(1R)-1-carboxy-2-(4-methylphenyl)ethyl]sulfamoyl]benzoic acid
SMILESCc1ccc(C[C@@H](NS(=O)(=O)c2ccc(C(=O)O)cc2)C(=O)O)cc1
InChIInChI=1S/C17H17NO6S/c1-11-2-4-12(5-3-11)10-15(17(21)22)18-25(23,24)14-8-6-13(7-9-14)16(19)20/h2-9,15,18H,10H2,1H3,(H,19,20)(H,21,22)/t15-/m1/s1
InChIKeyNPVDDMUJKMVLKD-OAHLLOKOSA-N
XLogP1.67
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-carboxy-2-(4-methylphenyl)ethyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[(1R)-1-carboxy-2-(4-methylphenyl)ethyl]sulfamoyl]benzoic acid (CID 16752661) is 4-[[(1R)-1-carboxy-2-(4-methylphenyl)ethyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[(1R)-1-carboxy-2-(4-methylphenyl)ethyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[(1R)-1-carboxy-2-(4-methylphenyl)ethyl]sulfamoyl]benzoic acid is Cc1ccc(C[C@@H](NS(=O)(=O)c2ccc(C(=O)O)cc2)C(=O)O)cc1.
What is the InChIKey of 4-[[(1R)-1-carboxy-2-(4-methylphenyl)ethyl]sulfamoyl]benzoic acid?
The InChIKey is NPVDDMUJKMVLKD-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17NO6S/c1-11-2-4-12(5-3-11)10-15(17(21)22)18-25(23,24)14-8-6-13(7-9-14)16(19)20/h2-9,15,18H,10H2,1H3,(H,19,20)(H,21,22)/t15-/m1/s1.
What are the key properties of 4-[[(1R)-1-carboxy-2-(4-methylphenyl)ethyl]sulfamoyl]benzoic acid?
4-[[(1R)-1-carboxy-2-(4-methylphenyl)ethyl]sulfamoyl]benzoic acid has a molecular weight of 363.39 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-carboxy-2-(4-methylphenyl)ethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 16752661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).