N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C38H32FN3O3S — CID 19310729

IUPACN-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cc(C)cc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccc(F)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)c1
InChIInChI=1S/C38H32FN3O3S/c1-25-20-26(2)22-32(21-25)41-38(45)35(28-10-5-3-6-11-28)46-33-15-9-14-31(24-33)40-37(44)34(23-27-16-18-30(39)19-17-27)42-36(43)29-12-7-4-8-13-29/h3-24,35H,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b34-23-
InChIKeyASSFQRJJGKYDIY-XSVYLIDLSA-N
MW629.76 g/mol
LogP8.32
Rot. Bonds10

About N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19310729) has the molecular formula C38H32FN3O3S and a molecular weight of 629.76 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19310729
Molecular FormulaC38H32FN3O3S
Molecular Weight629.76 g/mol
Exact Mass629.21
IUPAC NameN-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cc(C)cc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccc(F)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)c1
InChIInChI=1S/C38H32FN3O3S/c1-25-20-26(2)22-32(21-25)41-38(45)35(28-10-5-3-6-11-28)46-33-15-9-14-31(24-33)40-37(44)34(23-27-16-18-30(39)19-17-27)42-36(43)29-12-7-4-8-13-29/h3-24,35H,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b34-23-
InChIKeyASSFQRJJGKYDIY-XSVYLIDLSA-N
XLogP8.32
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 58.32
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-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313897
N-[(Z)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313875
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19320372
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310723
N-[(Z)-1-(4-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315340
N-[(E)-3-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310725
N-[(E)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309017
N-[(Z)-3-[3-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313921
N-[(Z)-3-[3-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304985
N-[(Z)-3-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313899
N-[(Z)-3-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309600
N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310756

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19310729) is N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1cc(C)cc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccc(F)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)c1.
What is the InChIKey of N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ASSFQRJJGKYDIY-XSVYLIDLSA-N. The full InChI is InChI=1S/C38H32FN3O3S/c1-25-20-26(2)22-32(21-25)41-38(45)35(28-10-5-3-6-11-28)46-33-15-9-14-31(24-33)40-37(44)34(23-27-16-18-30(39)19-17-27)42-36(43)29-12-7-4-8-13-29/h3-24,35H,1-2H3,(H,40,44)(H,41,45)(H,42,43)/b34-23-.
What are the key properties of N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 629.76 g/mol, XLogP of 8.32, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19310729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).