N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C31H25Cl2N3O3S — CID 21383924

IUPACN-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccccc2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C31H25Cl2N3O3S/c1-20(29(37)34-24-13-11-23(32)12-14-24)40-26-17-15-25(16-18-26)35-31(39)28(19-22-9-5-6-10-27(22)33)36-30(38)21-7-3-2-4-8-21/h2-20H,1H3,(H,34,37)(H,35,39)(H,36,38)/b28-19-
InChIKeyATSQACZCWUHLBX-USHMODERSA-N
MW590.53 g/mol
LogP7.52
Rot. Bonds9

About N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21383924) has the molecular formula C31H25Cl2N3O3S and a molecular weight of 590.53 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID21383924
Molecular FormulaC31H25Cl2N3O3S
Molecular Weight590.53 g/mol
Exact Mass589.10
IUPAC NameN-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccccc2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C31H25Cl2N3O3S/c1-20(29(37)34-24-13-11-23(32)12-14-24)40-26-17-15-25(16-18-26)35-31(39)28(19-22-9-5-6-10-27(22)33)36-30(38)21-7-3-2-4-8-21/h2-20H,1H3,(H,34,37)(H,35,39)(H,36,38)/b28-19-
InChIKeyATSQACZCWUHLBX-USHMODERSA-N
XLogP7.52
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.53
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384764
N-[(Z)-3-[4-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21383927
N-[(Z)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384973
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188092
N-[(Z)-1-(2-chlorophenyl)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19713504
N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384801
N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191032
5-[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 21385020
N-[(Z)-3-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384762
N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385185
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386444
5-[2-[4-[[(Z)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 21385033

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21383924) is N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccccc2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ATSQACZCWUHLBX-USHMODERSA-N. The full InChI is InChI=1S/C31H25Cl2N3O3S/c1-20(29(37)34-24-13-11-23(32)12-14-24)40-26-17-15-25(16-18-26)35-31(39)28(19-22-9-5-6-10-27(22)33)36-30(38)21-7-3-2-4-8-21/h2-20H,1H3,(H,34,37)(H,35,39)(H,36,38)/b28-19-.
What are the key properties of N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 590.53 g/mol, XLogP of 7.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21383924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).