N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

C30H20ClF4N3O3S — CID 21384258

IUPACN-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)cc1)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C30H20ClF4N3O3S/c31-19-8-4-5-17(13-19)14-24(37-29(40)18-6-2-1-3-7-18)30(41)36-20-9-11-21(12-10-20)42-16-25(39)38-28-26(34)22(32)15-23(33)27(28)35/h1-15H,16H2,(H,36,41)(H,37,40)(H,38,39)/b24-14-
InChIKeyRBTTVEVRKKQXIG-OYKKKHCWSA-N
MW614.02 g/mol
LogP7.04
Rot. Bonds9

About N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 21384258) has the molecular formula C30H20ClF4N3O3S and a molecular weight of 614.02 g/mol. Its IUPAC name is N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
PubChem CID21384258
Molecular FormulaC30H20ClF4N3O3S
Molecular Weight614.02 g/mol
Exact Mass613.09
IUPAC NameN-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)cc1)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C30H20ClF4N3O3S/c31-19-8-4-5-17(13-19)14-24(37-29(40)18-6-2-1-3-7-18)30(41)36-20-9-11-21(12-10-20)42-16-25(39)38-28-26(34)22(32)15-23(33)27(28)35/h1-15H,16H2,(H,36,41)(H,37,40)(H,38,39)/b24-14-
InChIKeyRBTTVEVRKKQXIG-OYKKKHCWSA-N
XLogP7.04
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.02
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(4-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19306017
N-[(Z)-1-(2,3-dimethoxyphenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21385518
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189843
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186903
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187532
N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384420
N-[(Z)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 19312065
N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189878
N-[(Z)-1-(furan-2-yl)-3-oxo-3-[3-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19310913
N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 21386303
N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783238
N-[(Z)-1-(3-chlorophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783815

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 21384258) is N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)cc1)Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
The InChIKey is RBTTVEVRKKQXIG-OYKKKHCWSA-N. The full InChI is InChI=1S/C30H20ClF4N3O3S/c31-19-8-4-5-17(13-19)14-24(37-29(40)18-6-2-1-3-7-18)30(41)36-20-9-11-21(12-10-20)42-16-25(39)38-28-26(34)22(32)15-23(33)27(28)35/h1-15H,16H2,(H,36,41)(H,37,40)(H,38,39)/b24-14-.
What are the key properties of N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide?
N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 614.02 g/mol, XLogP of 7.04, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).