N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

C34H25BrFN3O3S — CID 22188369

IUPACN-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccccc2)cc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C34H25BrFN3O3S/c35-25-13-18-30(29(36)20-25)38-32(40)21-43-27-16-14-26(15-17-27)37-34(42)31(39-33(41)23-8-2-1-3-9-23)19-24-11-6-10-22-7-4-5-12-28(22)24/h1-20H,21H2,(H,37,42)(H,38,40)(H,39,41)/b31-19-
InChIKeyWXPLCSCLZQKAOB-DXJNIWACSA-N
MW654.56 g/mol
LogP7.88
Rot. Bonds9

About N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22188369) has the molecular formula C34H25BrFN3O3S and a molecular weight of 654.56 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22188369
Molecular FormulaC34H25BrFN3O3S
Molecular Weight654.56 g/mol
Exact Mass653.08
IUPAC NameN-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(CSc1ccc(NC(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccccc2)cc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C34H25BrFN3O3S/c35-25-13-18-30(29(36)20-25)38-32(40)21-43-27-16-14-26(15-17-27)37-34(42)31(39-33(41)23-8-2-1-3-9-23)19-24-11-6-10-22-7-4-5-12-28(22)24/h1-20H,21H2,(H,37,42)(H,38,40)(H,39,41)/b31-19-
InChIKeyWXPLCSCLZQKAOB-DXJNIWACSA-N
XLogP7.88
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.56
LogP ≤ 57.88
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-(2-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22188370
N-[(E)-3-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19314888
N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22188392
N-[(Z)-3-[4-[2-(3-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22188371
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-[4-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22188427
N-[(Z)-3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19714725
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384030
N-[(E)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19311452
N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21385080
N-[(Z)-3-[4-[2-(4-chloroanilino)-2-oxoethyl]sulfanylanilino]-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187532
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385040
N-[(Z)-3-[4-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22189878

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide (CID 22188369) is N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccccc2)cc1)Nc1ccc(Br)cc1F.
What is the InChIKey of N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is WXPLCSCLZQKAOB-DXJNIWACSA-N. The full InChI is InChI=1S/C34H25BrFN3O3S/c35-25-13-18-30(29(36)20-25)38-32(40)21-43-27-16-14-26(15-17-27)37-34(42)31(39-33(41)23-8-2-1-3-9-23)19-24-11-6-10-22-7-4-5-12-28(22)24/h1-20H,21H2,(H,37,42)(H,38,40)(H,39,41)/b31-19-.
What are the key properties of N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 654.56 g/mol, XLogP of 7.88, 9 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-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22188369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).