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

C17H17NO7S — CID 16752666

IUPAC4-[[(1R)-1-carboxy-2-(4-methoxyphenyl)ethyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(C[C@@H](NS(=O)(=O)c2ccc(C(=O)O)cc2)C(=O)O)cc1
InChIInChI=1S/C17H17NO7S/c1-25-13-6-2-11(3-7-13)10-15(17(21)22)18-26(23,24)14-8-4-12(5-9-14)16(19)20/h2-9,15,18H,10H2,1H3,(H,19,20)(H,21,22)/t15-/m1/s1
InChIKeyZJLDUIOELZVBFI-OAHLLOKOSA-N
MW379.39 g/mol
LogP1.37
Rot. Bonds8

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

4-[[(1R)-1-carboxy-2-(4-methoxyphenyl)ethyl]sulfamoyl]benzoic acid (PubChem CID 16752666) has the molecular formula C17H17NO7S and a molecular weight of 379.39 g/mol. Its IUPAC name is 4-[[(1R)-1-carboxy-2-(4-methoxyphenyl)ethyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-carboxy-2-(4-methoxyphenyl)ethyl]sulfamoyl]benzoic acid
PubChem CID16752666
Molecular FormulaC17H17NO7S
Molecular Weight379.39 g/mol
Exact Mass379.07
IUPAC Name4-[[(1R)-1-carboxy-2-(4-methoxyphenyl)ethyl]sulfamoyl]benzoic acid
SMILESCOc1ccc(C[C@@H](NS(=O)(=O)c2ccc(C(=O)O)cc2)C(=O)O)cc1
InChIInChI=1S/C17H17NO7S/c1-25-13-6-2-11(3-7-13)10-15(17(21)22)18-26(23,24)14-8-4-12(5-9-14)16(19)20/h2-9,15,18H,10H2,1H3,(H,19,20)(H,21,22)/t15-/m1/s1
InChIKeyZJLDUIOELZVBFI-OAHLLOKOSA-N
XLogP1.37
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-carboxy-2-(4-methoxyphenyl)ethyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[(1R)-1-carboxy-2-(4-methoxyphenyl)ethyl]sulfamoyl]benzoic acid (CID 16752666) is 4-[[(1R)-1-carboxy-2-(4-methoxyphenyl)ethyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[(1R)-1-carboxy-2-(4-methoxyphenyl)ethyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[(1R)-1-carboxy-2-(4-methoxyphenyl)ethyl]sulfamoyl]benzoic acid is COc1ccc(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-methoxyphenyl)ethyl]sulfamoyl]benzoic acid?
The InChIKey is ZJLDUIOELZVBFI-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17NO7S/c1-25-13-6-2-11(3-7-13)10-15(17(21)22)18-26(23,24)14-8-4-12(5-9-14)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-methoxyphenyl)ethyl]sulfamoyl]benzoic acid?
4-[[(1R)-1-carboxy-2-(4-methoxyphenyl)ethyl]sulfamoyl]benzoic acid has a molecular weight of 379.39 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-carboxy-2-(4-methoxyphenyl)ethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 16752666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).