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

C37H30BrN3O3S — CID 19315340

IUPACN-[(Z)-1-(4-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)c1
InChIInChI=1S/C37H30BrN3O3S/c1-25-10-8-15-30(22-25)40-37(44)34(27-11-4-2-5-12-27)45-32-17-9-16-31(24-32)39-36(43)33(23-26-18-20-29(38)21-19-26)41-35(42)28-13-6-3-7-14-28/h2-24,34H,1H3,(H,39,43)(H,40,44)(H,41,42)/b33-23-
InChIKeyNBOVWLGVPJLUAD-SNCSUOKWSA-N
MW676.64 g/mol
LogP8.64
Rot. Bonds10

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

N-[(Z)-1-(4-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315340) has the molecular formula C37H30BrN3O3S and a molecular weight of 676.64 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19315340
Molecular FormulaC37H30BrN3O3S
Molecular Weight676.64 g/mol
Exact Mass675.12
IUPAC NameN-[(Z)-1-(4-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1cccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)c1
InChIInChI=1S/C37H30BrN3O3S/c1-25-10-8-15-30(22-25)40-37(44)34(27-11-4-2-5-12-27)45-32-17-9-16-31(24-32)39-36(43)33(23-26-18-20-29(38)21-19-26)41-35(42)28-13-6-3-7-14-28/h2-24,34H,1H3,(H,39,43)(H,40,44)(H,41,42)/b33-23-
InChIKeyNBOVWLGVPJLUAD-SNCSUOKWSA-N
XLogP8.64
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.64
LogP ≤ 58.64
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-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313875
N-[(Z)-3-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313897
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-[3-[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310729
N-[(Z)-1-(4-bromophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19321523
N-[(Z)-3-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313895
N-[(Z)-3-[3-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313921
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307276
N-[(Z)-3-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313899
N-[(E)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19311596
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-[(E)-3-[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308979

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19315340) is N-[(Z)-1-(4-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1cccc(NC(=O)C(Sc2cccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccccc3)c2)c2ccccc2)c1.
What is the InChIKey of N-[(Z)-1-(4-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is NBOVWLGVPJLUAD-SNCSUOKWSA-N. The full InChI is InChI=1S/C37H30BrN3O3S/c1-25-10-8-15-30(22-25)40-37(44)34(27-11-4-2-5-12-27)45-32-17-9-16-31(24-32)39-36(43)33(23-26-18-20-29(38)21-19-26)41-35(42)28-13-6-3-7-14-28/h2-24,34H,1H3,(H,39,43)(H,40,44)(H,41,42)/b33-23-.
What are the key properties of N-[(Z)-1-(4-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 676.64 g/mol, XLogP of 8.64, 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-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).