N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C31H24Cl2N2O4S — CID 22783313

IUPACN-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(C(=O)CSc2ccc(NC(=O)/C(=C/c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C31H24Cl2N2O4S/c1-39-23-10-5-9-21(17-23)29(36)19-40-24-15-13-22(14-16-24)34-31(38)28(18-25-26(32)11-6-12-27(25)33)35-30(37)20-7-3-2-4-8-20/h2-18H,19H2,1H3,(H,34,38)(H,35,37)/b28-18-
InChIKeyKAHSDSYNQHWWEA-VEILYXNESA-N
MW591.52 g/mol
LogP7.39
Rot. Bonds10

About N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22783313) has the molecular formula C31H24Cl2N2O4S and a molecular weight of 591.52 g/mol. Its IUPAC name is N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22783313
Molecular FormulaC31H24Cl2N2O4S
Molecular Weight591.52 g/mol
Exact Mass590.08
IUPAC NameN-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(C(=O)CSc2ccc(NC(=O)/C(=C/c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C31H24Cl2N2O4S/c1-39-23-10-5-9-21(17-23)29(36)19-40-24-15-13-22(14-16-24)34-31(38)28(18-25-26(32)11-6-12-27(25)33)35-30(37)20-7-3-2-4-8-20/h2-18H,19H2,1H3,(H,34,38)(H,35,37)/b28-18-
InChIKeyKAHSDSYNQHWWEA-VEILYXNESA-N
XLogP7.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.52
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783238
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783207
N-[(Z)-1-(2-chlorophenyl)-3-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301113
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)-1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783217
N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385286
N-[(Z)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783425
N-[(Z)-3-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783429
N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305133
4-[[2-[4-[[(Z)-2-benzamido-3-(2,6-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 21385310
N-[(Z)-1-(3,4-dimethoxyphenyl)-3-[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301293
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186903

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22783313) is N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(C(=O)CSc2ccc(NC(=O)/C(=C/c3c(Cl)cccc3Cl)NC(=O)c3ccccc3)cc2)c1.
What is the InChIKey of N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is KAHSDSYNQHWWEA-VEILYXNESA-N. The full InChI is InChI=1S/C31H24Cl2N2O4S/c1-39-23-10-5-9-21(17-23)29(36)19-40-24-15-13-22(14-16-24)34-31(38)28(18-25-26(32)11-6-12-27(25)33)35-30(37)20-7-3-2-4-8-20/h2-18H,19H2,1H3,(H,34,38)(H,35,37)/b28-18-.
What are the key properties of N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 591.52 g/mol, XLogP of 7.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2,6-dichlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22783313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).