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

C36H26BrCl2N3O3S — CID 22191181

IUPACN-[(Z)-1-(4-bromophenyl)-3-[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C36H26BrCl2N3O3S/c37-26-13-11-23(12-14-26)19-32(42-34(43)25-9-5-2-6-10-25)35(44)40-29-15-17-31(18-16-29)46-33(24-7-3-1-4-8-24)36(45)41-30-21-27(38)20-28(39)22-30/h1-22,33H,(H,40,44)(H,41,45)(H,42,43)/b32-19-
InChIKeyZUPISEFUMKADFQ-MZFJOGFUSA-N
MW731.50 g/mol
LogP9.64
Rot. Bonds10

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

N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191181) has the molecular formula C36H26BrCl2N3O3S and a molecular weight of 731.50 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-bromophenyl)-3-[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22191181
Molecular FormulaC36H26BrCl2N3O3S
Molecular Weight731.50 g/mol
Exact Mass729.03
IUPAC NameN-[(Z)-1-(4-bromophenyl)-3-[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C36H26BrCl2N3O3S/c37-26-13-11-23(12-14-26)19-32(42-34(43)25-9-5-2-6-10-25)35(44)40-29-15-17-31(18-16-29)46-33(24-7-3-1-4-8-24)36(45)41-30-21-27(38)20-28(39)22-30/h1-22,33H,(H,40,44)(H,41,45)(H,42,43)/b32-19-
InChIKeyZUPISEFUMKADFQ-MZFJOGFUSA-N
XLogP9.64
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.50
LogP ≤ 59.64
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-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21384480
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-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191170
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-[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-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385110
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-oxo-3-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22191166
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383645
5-[[2-[4-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
CID 21384530
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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)cc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ZUPISEFUMKADFQ-MZFJOGFUSA-N. The full InChI is InChI=1S/C36H26BrCl2N3O3S/c37-26-13-11-23(12-14-26)19-32(42-34(43)25-9-5-2-6-10-25)35(44)40-29-15-17-31(18-16-29)46-33(24-7-3-1-4-8-24)36(45)41-30-21-27(38)20-28(39)22-30/h1-22,33H,(H,40,44)(H,41,45)(H,42,43)/b32-19-.
What are the key properties of N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 731.50 g/mol, XLogP of 9.64, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).