N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

About N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19309495) has the molecular formula C34H32ClN3O4S and a molecular weight of 614.17 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19309495
Molecular Formula	C34H32ClN3O4S
Molecular Weight	614.17 g/mol
Exact Mass	613.18
IUPAC Name	N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILES	CCC(Sc1cccc(NC(=O)/C(=C/c2cccc(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(Cl)ccc1C
InChI	InChI=1S/C34H32ClN3O4S/c1-4-31(34(41)37-29-20-25(35)17-16-22(29)2)43-28-15-9-13-26(21-28)36-33(40)30(19-23-10-8-14-27(18-23)42-3)38-32(39)24-11-6-5-7-12-24/h5-21,31H,4H2,1-3H3,(H,36,40)(H,37,41)(H,38,39)/b30-19-
InChIKey	HKUWDTATZSIXFY-FSGOGVSDSA-N
XLogP	7.58
TPSA	96.53 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.17
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19309495) is N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2cccc(OC)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1cc(Cl)ccc1C.

What is the InChIKey of N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is HKUWDTATZSIXFY-FSGOGVSDSA-N. The full InChI is InChI=1S/C34H32ClN3O4S/c1-4-31(34(41)37-29-20-25(35)17-16-22(29)2)43-28-15-9-13-26(21-28)36-33(40)30(19-23-10-8-14-27(18-23)42-3)38-32(39)24-11-6-5-7-12-24/h5-21,31H,4H2,1-3H3,(H,36,40)(H,37,41)(H,38,39)/b30-19-.

What are the key properties of N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 614.17 g/mol, XLogP of 7.58, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19309495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).