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

C31H24Cl3N3O3S — CID 21384764

IUPACN-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C31H24Cl3N3O3S/c1-19(29(38)35-23-12-10-22(32)11-13-23)41-25-16-14-24(15-17-25)36-31(40)27(18-21-8-5-9-26(33)28(21)34)37-30(39)20-6-3-2-4-7-20/h2-19H,1H3,(H,35,38)(H,36,40)(H,37,39)/b27-18-
InChIKeyVWSZNMCXNHIRDJ-IMRQLAEWSA-N
MW624.98 g/mol
LogP8.18
Rot. Bonds9

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

N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21384764) has the molecular formula C31H24Cl3N3O3S and a molecular weight of 624.98 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID21384764
Molecular FormulaC31H24Cl3N3O3S
Molecular Weight624.98 g/mol
Exact Mass623.06
IUPAC NameN-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2cccc(Cl)c2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C31H24Cl3N3O3S/c1-19(29(38)35-23-12-10-22(32)11-13-23)41-25-16-14-24(15-17-25)36-31(40)27(18-21-8-5-9-26(33)28(21)34)37-30(39)20-6-3-2-4-7-20/h2-19H,1H3,(H,35,38)(H,36,40)(H,37,39)/b27-18-
InChIKeyVWSZNMCXNHIRDJ-IMRQLAEWSA-N
XLogP8.18
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.98
LogP ≤ 58.18
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-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21383924
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)-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)-1-(2,3-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384817
N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-iodoanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306505
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)-3-[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384973
N-[(E)-1-(2,3-dichlorophenyl)-3-[3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19306501
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-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21383927
N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191032
N-[(E)-1-(2,3-dichlorophenyl)-3-oxo-3-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19306520

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21384764) is N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2cccc(Cl)c2Cl)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-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is VWSZNMCXNHIRDJ-IMRQLAEWSA-N. The full InChI is InChI=1S/C31H24Cl3N3O3S/c1-19(29(38)35-23-12-10-22(32)11-13-23)41-25-16-14-24(15-17-25)36-31(40)27(18-21-8-5-9-26(33)28(21)34)37-30(39)20-6-3-2-4-7-20/h2-19H,1H3,(H,35,38)(H,36,40)(H,37,39)/b27-18-.
What are the key properties of N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 624.98 g/mol, XLogP of 8.18, 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-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).