N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

C38H31Cl2N3O4S — CID 19314538

About N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19314538) has the molecular formula C38H31Cl2N3O4S and a molecular weight of 696.66 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 19314538
• Molecular Formula: C38H31Cl2N3O4S
• Molecular Weight: 696.66 g/mol
• Exact Mass: 695.14
• IUPAC Name: N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1cccc(NC(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C38H31Cl2N3O4S/c1-25(36(44)42-34-22-29(39)17-20-33(34)40)48-32-14-8-13-30(23-32)41-38(46)35(43-37(45)28-11-6-3-7-12-28)21-26-15-18-31(19-16-26)47-24-27-9-4-2-5-10-27/h2-23,25H,24H2,1H3,(H,41,46)(H,42,44)(H,43,45)/b35-21+
• InChIKey: CKXNRPUXDBZPOX-XICOUIIWSA-N
• XLogP: 9.10
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.66
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19314538) is N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is CC(Sc1cccc(NC(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(Cl)ccc1Cl.

What is the InChIKey of N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is CKXNRPUXDBZPOX-XICOUIIWSA-N. The full InChI is InChI=1S/C38H31Cl2N3O4S/c1-25(36(44)42-34-22-29(39)17-20-33(34)40)48-32-14-8-13-30(23-32)41-38(46)35(43-37(45)28-11-6-3-7-12-28)21-26-15-18-31(19-16-26)47-24-27-9-4-2-5-10-27/h2-23,25H,24H2,1H3,(H,41,46)(H,42,44)(H,43,45)/b35-21+.

What are the key properties of N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 696.66 g/mol, XLogP of 9.10, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19314538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).