N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C30H21ClF2N2O3S — CID 19301089

IUPACN-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)c2ccc(F)cc2)c1)/C(=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C30H21ClF2N2O3S/c31-25-10-5-11-26(33)24(25)17-27(35-29(37)20-6-2-1-3-7-20)30(38)34-22-8-4-9-23(16-22)39-18-28(36)19-12-14-21(32)15-13-19/h1-17H,18H2,(H,34,38)(H,35,37)/b27-17-
InChIKeyYLBKANOIAZJOED-PKAZHMFMSA-N
MW563.03 g/mol
LogP7.00
Rot. Bonds9

About N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19301089) has the molecular formula C30H21ClF2N2O3S and a molecular weight of 563.03 g/mol. Its IUPAC name is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19301089
Molecular FormulaC30H21ClF2N2O3S
Molecular Weight563.03 g/mol
Exact Mass562.09
IUPAC NameN-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SCC(=O)c2ccc(F)cc2)c1)/C(=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C30H21ClF2N2O3S/c31-25-10-5-11-26(33)24(25)17-27(35-29(37)20-6-2-1-3-7-20)30(38)34-22-8-4-9-23(16-22)39-18-28(36)19-12-14-21(32)15-13-19/h1-17H,18H2,(H,34,38)(H,35,37)/b27-17-
InChIKeyYLBKANOIAZJOED-PKAZHMFMSA-N
XLogP7.00
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.03
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-[[(Z)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetate
CID 19300195
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307152
3-[[2-[3-[[(E)-2-benzamido-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-chlorobenzoic acid
CID 19305146
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22783207
N-[(Z)-3-[3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylanilino]-1-(2,3-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301173
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-[3-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19301118
N-[(E)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305133
N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301611
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22193508
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21383801
N-[(Z)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19301503
N-[(E)-3-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylanilino]-1-(2-chloro-6-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19318975

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19301089) is N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SCC(=O)c2ccc(F)cc2)c1)/C(=C/c1c(F)cccc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is YLBKANOIAZJOED-PKAZHMFMSA-N. The full InChI is InChI=1S/C30H21ClF2N2O3S/c31-25-10-5-11-26(33)24(25)17-27(35-29(37)20-6-2-1-3-7-20)30(38)34-22-8-4-9-23(16-22)39-18-28(36)19-12-14-21(32)15-13-19/h1-17H,18H2,(H,34,38)(H,35,37)/b27-17-.
What are the key properties of N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 563.03 g/mol, XLogP of 7.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19301089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).