N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C36H27BrClN3O3S — CID 21384480

IUPACN-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)cc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C36H27BrClN3O3S/c37-27-13-17-29(18-14-27)40-36(44)33(25-7-3-1-4-8-25)45-31-21-19-30(20-22-31)39-35(43)32(23-24-11-15-28(38)16-12-24)41-34(42)26-9-5-2-6-10-26/h1-23,33H,(H,39,43)(H,40,44)(H,41,42)/b32-23-
InChIKeyMIXLZVIIVBWVEP-SJIPCVTESA-N
MW697.05 g/mol
LogP8.98
Rot. Bonds10

About N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 21384480) has the molecular formula C36H27BrClN3O3S and a molecular weight of 697.05 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID21384480
Molecular FormulaC36H27BrClN3O3S
Molecular Weight697.05 g/mol
Exact Mass695.06
IUPAC NameN-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)cc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C36H27BrClN3O3S/c37-27-13-17-29(18-14-27)40-36(44)33(25-7-3-1-4-8-25)45-31-21-19-30(20-22-31)39-35(43)32(23-24-11-15-28(38)16-12-24)41-34(42)26-9-5-2-6-10-26/h1-23,33H,(H,39,43)(H,40,44)(H,41,42)/b32-23-
InChIKeyMIXLZVIIVBWVEP-SJIPCVTESA-N
XLogP8.98
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.05
LogP ≤ 58.98
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-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191168
N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191181
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306103
N-[(Z)-3-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191224
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187808
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187812
N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191170
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384528
N-[(Z)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 21384537
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385110
N-[(Z)-1-(4-bromophenyl)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191032
5-[[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
CID 21384530

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 21384480) is N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)cc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is MIXLZVIIVBWVEP-SJIPCVTESA-N. The full InChI is InChI=1S/C36H27BrClN3O3S/c37-27-13-17-29(18-14-27)40-36(44)33(25-7-3-1-4-8-25)45-31-21-19-30(20-22-31)39-35(43)32(23-24-11-15-28(38)16-12-24)41-34(42)26-9-5-2-6-10-26/h1-23,33H,(H,39,43)(H,40,44)(H,41,42)/b32-23-.
What are the key properties of N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 697.05 g/mol, XLogP of 8.98, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 21384480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).