N-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C32H27ClN4O5S — CID 19311655

About N-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19311655) has the molecular formula C32H27ClN4O5S and a molecular weight of 615.11 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19311655
• Molecular Formula: C32H27ClN4O5S
• Molecular Weight: 615.11 g/mol
• Exact Mass: 614.14
• IUPAC Name: N-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C32H27ClN4O5S/c1-20-11-14-24(33)18-28(20)35-30(38)21(2)43-27-10-6-9-25(19-27)34-32(40)29(36-31(39)23-7-4-3-5-8-23)17-22-12-15-26(16-13-22)37(41)42/h3-19,21H,1-2H3,(H,34,40)(H,35,38)(H,36,39)/b29-17+
• InChIKey: LTBKSADJIIDICF-STBIYBPSSA-N
• XLogP: 7.09
• TPSA: 130.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.11
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19311655) is N-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(Cl)cc1NC(=O)C(C)Sc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1.

What is the InChIKey of N-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is LTBKSADJIIDICF-STBIYBPSSA-N. The full InChI is InChI=1S/C32H27ClN4O5S/c1-20-11-14-24(33)18-28(20)35-30(38)21(2)43-27-10-6-9-25(19-27)34-32(40)29(36-31(39)23-7-4-3-5-8-23)17-22-12-15-26(16-13-22)37(41)42/h3-19,21H,1-2H3,(H,34,40)(H,35,38)(H,36,39)/b29-17+.

What are the key properties of N-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 615.11 g/mol, XLogP of 7.09, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19311655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).