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

C32H27ClFN3O3S — CID 19306071

IUPACN-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C32H27ClFN3O3S/c1-2-29(32(40)36-27-14-7-6-13-26(27)34)41-25-12-8-11-24(20-25)35-31(39)28(19-21-15-17-23(33)18-16-21)37-30(38)22-9-4-3-5-10-22/h3-20,29H,2H2,1H3,(H,35,39)(H,36,40)(H,37,38)/b28-19-
InChIKeyNZLXZZWHTDGYAI-USHMODERSA-N
MW588.10 g/mol
LogP7.40
Rot. Bonds10

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

N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19306071) has the molecular formula C32H27ClFN3O3S and a molecular weight of 588.10 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19306071
Molecular FormulaC32H27ClFN3O3S
Molecular Weight588.10 g/mol
Exact Mass587.14
IUPAC NameN-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C32H27ClFN3O3S/c1-2-29(32(40)36-27-14-7-6-13-26(27)34)41-25-12-8-11-24(20-25)35-31(39)28(19-21-15-17-23(33)18-16-21)37-30(38)22-9-4-3-5-10-22/h3-20,29H,2H2,1H3,(H,35,39)(H,36,40)(H,37,38)/b28-19-
InChIKeyNZLXZZWHTDGYAI-USHMODERSA-N
XLogP7.40
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.10
LogP ≤ 57.40
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-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306037
2-[2-[3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzamide
CID 19306092
N-[(Z)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304883
N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310650
N-[(Z)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19312119
N-[(Z)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304890
N-[(E)-3-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311219
N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304888
N-[(E)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312666
N-[(E)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309239
N-[(E)-3-[3-[1-(3-chloro-2-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313813
N-[(E)-3-[3-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313816

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19306071) is N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1F.
What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is NZLXZZWHTDGYAI-USHMODERSA-N. The full InChI is InChI=1S/C32H27ClFN3O3S/c1-2-29(32(40)36-27-14-7-6-13-26(27)34)41-25-12-8-11-24(20-25)35-31(39)28(19-21-15-17-23(33)18-16-21)37-30(38)22-9-4-3-5-10-22/h3-20,29H,2H2,1H3,(H,35,39)(H,36,40)(H,37,38)/b28-19-.
What are the key properties of N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 588.10 g/mol, XLogP of 7.40, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19306071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).