4-[[(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoic acid

C22H16ClNO5S — CID 164624774

IUPAC4-[[(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H16ClNO5S/c23-17-10-6-15(7-11-17)21(25)20(30(28,29)19-4-2-1-3-5-19)14-24-18-12-8-16(9-13-18)22(26)27/h1-14,24H,(H,26,27)/b20-14+
InChIKeyWTDSEVJEIZGUJT-XSFVSMFZSA-N
MW441.89 g/mol
LogP4.65
Rot. Bonds7

About 4-[[(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoic acid

4-[[(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoic acid (PubChem CID 164624774) has the molecular formula C22H16ClNO5S and a molecular weight of 441.89 g/mol. Its IUPAC name is 4-[[(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoic acid
PubChem CID164624774
Molecular FormulaC22H16ClNO5S
Molecular Weight441.89 g/mol
Exact Mass441.04
IUPAC Name4-[[(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H16ClNO5S/c23-17-10-6-15(7-11-17)21(25)20(30(28,29)19-4-2-1-3-5-19)14-24-18-12-8-16(9-13-18)22(26)27/h1-14,24H,(H,26,27)/b20-14+
InChIKeyWTDSEVJEIZGUJT-XSFVSMFZSA-N
XLogP4.65
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoic acid (CID 164624774) is 4-[[(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoic acid is O=C(O)c1ccc(N/C=C(\C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoic acid?
The InChIKey is WTDSEVJEIZGUJT-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H16ClNO5S/c23-17-10-6-15(7-11-17)21(25)20(30(28,29)19-4-2-1-3-5-19)14-24-18-12-8-16(9-13-18)22(26)27/h1-14,24H,(H,26,27)/b20-14+.
What are the key properties of 4-[[(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoic acid?
4-[[(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoic acid has a molecular weight of 441.89 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoic acid is sourced from PubChem (CID 164624774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).