N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

About N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19313946) has the molecular formula C38H31N3O5S and a molecular weight of 641.75 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19313946
Molecular Formula	C38H31N3O5S
Molecular Weight	641.75 g/mol
Exact Mass	641.20
IUPAC Name	N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILES	Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3)c2)cc1
InChI	InChI=1S/C38H31N3O5S/c1-25-15-17-26(18-16-25)21-32(41-36(42)28-11-6-3-7-12-28)37(43)39-29-13-8-14-31(22-29)47-35(27-9-4-2-5-10-27)38(44)40-30-19-20-33-34(23-30)46-24-45-33/h2-23,35H,24H2,1H3,(H,39,43)(H,40,44)(H,41,42)/b32-21-
InChIKey	CNAXOGBECKAPCI-QXPFVDMISA-N
XLogP	7.61
TPSA	105.76 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.75
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19313946) is N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(SC(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3)c2)cc1.

What is the InChIKey of N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is CNAXOGBECKAPCI-QXPFVDMISA-N. The full InChI is InChI=1S/C38H31N3O5S/c1-25-15-17-26(18-16-25)21-32(41-36(42)28-11-6-3-7-12-28)37(43)39-29-13-8-14-31(22-29)47-35(27-9-4-2-5-10-27)38(44)40-30-19-20-33-34(23-30)46-24-45-33/h2-23,35H,24H2,1H3,(H,39,43)(H,40,44)(H,41,42)/b32-21-.

What are the key properties of N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 641.75 g/mol, XLogP of 7.61, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).