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

C32H26Cl2N2O4S — CID 19301374

IUPACN-[(Z)-3-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C32H26Cl2N2O4S/c1-2-40-30-14-7-6-11-23(30)18-28(36-31(38)21-9-4-3-5-10-21)32(39)35-24-12-8-13-25(19-24)41-20-29(37)22-15-16-26(33)27(34)17-22/h3-19H,2,20H2,1H3,(H,35,39)(H,36,38)/b28-18-
InChIKeyIBKXJPGBDBSQPU-VEILYXNESA-N
MW605.54 g/mol
LogP7.78
Rot. Bonds11

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

N-[(Z)-3-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19301374) has the molecular formula C32H26Cl2N2O4S and a molecular weight of 605.54 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19301374
Molecular FormulaC32H26Cl2N2O4S
Molecular Weight605.54 g/mol
Exact Mass604.10
IUPAC NameN-[(Z)-3-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C32H26Cl2N2O4S/c1-2-40-30-14-7-6-11-23(30)18-28(36-31(38)21-9-4-3-5-10-21)32(39)35-24-12-8-13-25(19-24)41-20-29(37)22-15-16-26(33)27(34)17-22/h3-19H,2,20H2,1H3,(H,35,39)(H,36,38)/b28-18-
InChIKeyIBKXJPGBDBSQPU-VEILYXNESA-N
XLogP7.78
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.54
LogP ≤ 57.78
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-[(E)-3-[3-[2-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309705
N-[(E)-3-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309712
N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-(3-phenacylsulfanylanilino)prop-1-en-2-yl]benzamide
CID 19301342
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783450
N-[(Z)-1-(2-methoxyphenyl)-3-[3-[2-(4-methylphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301349
N-[(Z)-3-[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783446
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-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19301118
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-chlorophenyl)-3-[3-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19301114
N-[(Z)-3-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301173
N-[(Z)-3-[4-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187104

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19301374) is N-[(Z)-3-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc(SCC(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[(Z)-3-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is IBKXJPGBDBSQPU-VEILYXNESA-N. The full InChI is InChI=1S/C32H26Cl2N2O4S/c1-2-40-30-14-7-6-11-23(30)18-28(36-31(38)21-9-4-3-5-10-21)32(39)35-24-12-8-13-25(19-24)41-20-29(37)22-15-16-26(33)27(34)17-22/h3-19H,2,20H2,1H3,(H,35,39)(H,36,38)/b28-18-.
What are the key properties of N-[(Z)-3-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 605.54 g/mol, XLogP of 7.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).