N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

C44H36ClN3O4S — CID 22190756

About N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22190756) has the molecular formula C44H36ClN3O4S and a molecular weight of 738.31 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22190756
• Molecular Formula: C44H36ClN3O4S
• Molecular Weight: 738.31 g/mol
• Exact Mass: 737.21
• IUPAC Name: N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)cc1)c1ccccc1
• InChI: InChI=1S/C44H36ClN3O4S/c1-30-17-20-35(45)28-39(30)47-44(51)41(33-13-7-3-8-14-33)53-38-25-21-36(22-26-38)46-43(50)40(48-42(49)34-15-9-4-10-16-34)27-31-18-23-37(24-19-31)52-29-32-11-5-2-6-12-32/h2-28,41H,29H2,1H3,(H,46,50)(H,47,51)(H,48,49)/b40-27-
• InChIKey: UNGZKJNUQCQAKZ-DPVRLLIJSA-N
• XLogP: 10.11
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.31
LogP ≤ 5	10.11
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-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 22190756) is N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is Cc1ccc(Cl)cc1NC(=O)C(Sc1ccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)cc1)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is UNGZKJNUQCQAKZ-DPVRLLIJSA-N. The full InChI is InChI=1S/C44H36ClN3O4S/c1-30-17-20-35(45)28-39(30)47-44(51)41(33-13-7-3-8-14-33)53-38-25-21-36(22-26-38)46-43(50)40(48-42(49)34-15-9-4-10-16-34)27-31-18-23-37(24-19-31)52-29-32-11-5-2-6-12-32/h2-28,41H,29H2,1H3,(H,46,50)(H,47,51)(H,48,49)/b40-27-.

What are the key properties of N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 738.31 g/mol, XLogP of 10.11, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).