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

C31H25ClFN3O3S — CID 21384380

IUPACN-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccc1F
InChIInChI=1S/C31H25ClFN3O3S/c1-20(29(37)35-27-10-6-5-9-26(27)33)40-25-17-15-24(16-18-25)34-31(39)28(19-21-11-13-23(32)14-12-21)36-30(38)22-7-3-2-4-8-22/h2-20H,1H3,(H,34,39)(H,35,37)(H,36,38)/b28-19-
InChIKeyXFEFIBWBRYFLBP-USHMODERSA-N
MW574.08 g/mol
LogP7.01
Rot. Bonds9

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

N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21384380) has the molecular formula C31H25ClFN3O3S and a molecular weight of 574.08 g/mol. Its IUPAC name is N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID21384380
Molecular FormulaC31H25ClFN3O3S
Molecular Weight574.08 g/mol
Exact Mass573.13
IUPAC NameN-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccc1F
InChIInChI=1S/C31H25ClFN3O3S/c1-20(29(37)35-27-10-6-5-9-26(27)33)40-25-17-15-24(16-18-25)34-31(39)28(19-21-11-13-23(32)14-12-21)36-30(38)22-7-3-2-4-8-22/h2-20H,1H3,(H,34,39)(H,35,37)(H,36,38)/b28-19-
InChIKeyXFEFIBWBRYFLBP-USHMODERSA-N
XLogP7.01
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.08
LogP ≤ 57.01
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

2-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 21384401
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-(4-bromophenyl)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191032
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386444
N-[(Z)-3-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190438
N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188093
N-[(Z)-3-[4-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189986
N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189983
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384397
N-[(Z)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 19715498
N-[(Z)-3-[4-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 22188111
ethyl 4-[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoate
CID 21384367

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 21384380) is N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccccc1F.
What is the InChIKey of N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is XFEFIBWBRYFLBP-USHMODERSA-N. The full InChI is InChI=1S/C31H25ClFN3O3S/c1-20(29(37)35-27-10-6-5-9-26(27)33)40-25-17-15-24(16-18-25)34-31(39)28(19-21-11-13-23(32)14-12-21)36-30(38)22-7-3-2-4-8-22/h2-20H,1H3,(H,34,39)(H,35,37)(H,36,38)/b28-19-.
What are the key properties of N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-chlorophenyl)-3-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 574.08 g/mol, XLogP of 7.01, 9 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-[4-[1-(2-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).