4-[[3-[(4-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid

C21H18N2O6S — CID 3090494

IUPAC4-[[3-[(4-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid
SMILESCOc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C21H18N2O6S/c1-29-18-11-9-16(10-12-18)22-20(24)15-3-2-4-19(13-15)30(27,28)23-17-7-5-14(6-8-17)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)
InChIKeyWRITVWKTAHBLTD-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.45
Rot. Bonds7

About 4-[[3-[(4-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid

4-[[3-[(4-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid (PubChem CID 3090494) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is 4-[[3-[(4-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(4-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid
PubChem CID3090494
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Name4-[[3-[(4-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid
SMILESCOc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C21H18N2O6S/c1-29-18-11-9-16(10-12-18)22-20(24)15-3-2-4-19(13-15)30(27,28)23-17-7-5-14(6-8-17)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)
InChIKeyWRITVWKTAHBLTD-UHFFFAOYSA-N
XLogP3.45
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[(4-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-[[3-[(4-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid (CID 3090494) is 4-[[3-[(4-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[[3-[(4-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-[[3-[(4-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid is COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C(=O)O)cc3)c2)cc1.
What is the InChIKey of 4-[[3-[(4-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
The InChIKey is WRITVWKTAHBLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S/c1-29-18-11-9-16(10-12-18)22-20(24)15-3-2-4-19(13-15)30(27,28)23-17-7-5-14(6-8-17)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26).
What are the key properties of 4-[[3-[(4-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid?
4-[[3-[(4-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid has a molecular weight of 426.45 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 3090494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).