N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C32H27ClN2O5S — CID 22783217

IUPACN-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3Cl)NC(=O)c3ccccc3)cc2)cc1OC
InChIInChI=1S/C32H27ClN2O5S/c1-39-29-17-12-23(19-30(29)40-2)28(36)20-41-25-15-13-24(14-16-25)34-32(38)27(18-22-10-6-7-11-26(22)33)35-31(37)21-8-4-3-5-9-21/h3-19H,20H2,1-2H3,(H,34,38)(H,35,37)/b27-18-
InChIKeyVFMVNJXJIDPVQI-IMRQLAEWSA-N
MW587.10 g/mol
LogP6.74
Rot. Bonds11

About N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22783217) has the molecular formula C32H27ClN2O5S and a molecular weight of 587.10 g/mol. Its IUPAC name is N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22783217
Molecular FormulaC32H27ClN2O5S
Molecular Weight587.10 g/mol
Exact Mass586.13
IUPAC NameN-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3Cl)NC(=O)c3ccccc3)cc2)cc1OC
InChIInChI=1S/C32H27ClN2O5S/c1-39-29-17-12-23(19-30(29)40-2)28(36)20-41-25-15-13-24(14-16-25)34-32(38)27(18-22-10-6-7-11-26(22)33)35-31(37)21-8-4-3-5-9-21/h3-19H,20H2,1-2H3,(H,34,38)(H,35,37)/b27-18-
InChIKeyVFMVNJXJIDPVQI-IMRQLAEWSA-N
XLogP6.74
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.10
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783221
N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783414
N-[(Z)-1-(2-methoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783420
N-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301113
N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783313
N-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301114
N-[(Z)-3-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783396
N-[(Z)-3-[4-(2-amino-2-oxoethyl)sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22784380
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783447
N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783293
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384037
N-[(Z)-3-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783326

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22783217) is N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(C(=O)CSc2ccc(NC(=O)/C(=C/c3ccccc3Cl)NC(=O)c3ccccc3)cc2)cc1OC.
What is the InChIKey of N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is VFMVNJXJIDPVQI-IMRQLAEWSA-N. The full InChI is InChI=1S/C32H27ClN2O5S/c1-39-29-17-12-23(19-30(29)40-2)28(36)20-41-25-15-13-24(14-16-25)34-32(38)27(18-22-10-6-7-11-26(22)33)35-31(37)21-8-4-3-5-9-21/h3-19H,20H2,1-2H3,(H,34,38)(H,35,37)/b27-18-.
What are the key properties of N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 587.10 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22783217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).