N-[(E)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]-2-fluorobenzamide

C36H27BrFN3O4S — CID 23102060

IUPACN-[(E)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]-2-fluorobenzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccccc2F)cc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C36H27BrFN3O4S/c37-25-12-10-24(11-13-25)22-33(41-35(43)31-8-4-5-9-32(31)38)36(44)40-27-16-20-30(21-17-27)46-23-34(42)39-26-14-18-29(19-15-26)45-28-6-2-1-3-7-28/h1-22H,23H2,(H,39,42)(H,40,44)(H,41,43)/b33-22+
InChIKeyCOIXWIBIKYFRIQ-STKMKYKTSA-N
MW696.60 g/mol
LogP8.52
Rot. Bonds11

About N-[(E)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]-2-fluorobenzamide

N-[(E)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]-2-fluorobenzamide (PubChem CID 23102060) has the molecular formula C36H27BrFN3O4S and a molecular weight of 696.60 g/mol. Its IUPAC name is N-[(E)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(E)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]-2-fluorobenzamide
PubChem CID23102060
Molecular FormulaC36H27BrFN3O4S
Molecular Weight696.60 g/mol
Exact Mass695.09
IUPAC NameN-[(E)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]-2-fluorobenzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccccc2F)cc1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C36H27BrFN3O4S/c37-25-12-10-24(11-13-25)22-33(41-35(43)31-8-4-5-9-32(31)38)36(44)40-27-16-20-30(21-17-27)46-23-34(42)39-26-14-18-29(19-15-26)45-28-6-2-1-3-7-28/h1-22H,23H2,(H,39,42)(H,40,44)(H,41,43)/b33-22+
InChIKeyCOIXWIBIKYFRIQ-STKMKYKTSA-N
XLogP8.52
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.60
LogP ≤ 58.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-bromophenyl)-3-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
CID 74017619
N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191147
N-[(E)-1-(4-bromophenyl)-3-[4-[2-(1,3-dioxoisoindol-2-yl)ethylsulfanyl]anilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
CID 23101884
N-[(E)-1-(4-bromophenyl)-3-[4-[(1R)-2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
CID 99665543
N-[1-(4-bromophenyl)-3-[4-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
CID 74017642
N-[3-(4-bromoanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
CID 5036692
N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191110
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188578
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386090
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304807
N-[(E)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311191
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19308599

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(E)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]-2-fluorobenzamide (CID 23102060) is N-[(E)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(E)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(E)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]-2-fluorobenzamide is O=C(CSc1ccc(NC(=O)/C(=C\c2ccc(Br)cc2)NC(=O)c2ccccc2F)cc1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[(E)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]-2-fluorobenzamide?
The InChIKey is COIXWIBIKYFRIQ-STKMKYKTSA-N. The full InChI is InChI=1S/C36H27BrFN3O4S/c37-25-12-10-24(11-13-25)22-33(41-35(43)31-8-4-5-9-32(31)38)36(44)40-27-16-20-30(21-17-27)46-23-34(42)39-26-14-18-29(19-15-26)45-28-6-2-1-3-7-28/h1-22H,23H2,(H,39,42)(H,40,44)(H,41,43)/b33-22+.
What are the key properties of N-[(E)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]-2-fluorobenzamide?
N-[(E)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]-2-fluorobenzamide has a molecular weight of 696.60 g/mol, XLogP of 8.52, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-bromophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 23102060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).