N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C31H27ClN4O5S2 — CID 21384397

About N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 21384397) has the molecular formula C31H27ClN4O5S2 and a molecular weight of 635.17 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 21384397
• Molecular Formula: C31H27ClN4O5S2
• Molecular Weight: 635.17 g/mol
• Exact Mass: 634.11
• IUPAC Name: N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
• InChI: InChI=1S/C31H27ClN4O5S2/c1-20(29(37)34-25-13-17-27(18-14-25)43(33,40)41)42-26-15-11-24(12-16-26)35-31(39)28(19-21-7-9-23(32)10-8-21)36-30(38)22-5-3-2-4-6-22/h2-20H,1H3,(H,34,37)(H,35,39)(H,36,38)(H2,33,40,41)/b28-19-
• InChIKey: WGTYTXHQUMBVAL-USHMODERSA-N
• XLogP: 5.52
• TPSA: 147.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.17
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 21384397) is N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.

What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is WGTYTXHQUMBVAL-USHMODERSA-N. The full InChI is InChI=1S/C31H27ClN4O5S2/c1-20(29(37)34-25-13-17-27(18-14-25)43(33,40)41)42-26-15-11-24(12-16-26)35-31(39)28(19-21-7-9-23(32)10-8-21)36-30(38)22-5-3-2-4-6-22/h2-20H,1H3,(H,34,37)(H,35,39)(H,36,38)(H2,33,40,41)/b28-19-.

What are the key properties of N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 635.17 g/mol, XLogP of 5.52, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).