N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C30H24BrN3O3S — CID 19304807

IUPACN-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)Nc1ccc(Br)cc1
InChIInChI=1S/C30H24BrN3O3S/c31-23-14-16-24(17-15-23)32-28(35)20-38-26-13-7-12-25(19-26)33-30(37)27(18-21-8-3-1-4-9-21)34-29(36)22-10-5-2-6-11-22/h1-19H,20H2,(H,32,35)(H,33,37)(H,34,36)/b27-18-
InChIKeyLYJZUUZCSDMUOM-IMRQLAEWSA-N
MW586.51 g/mol
LogP6.59
Rot. Bonds9

About N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 19304807) has the molecular formula C30H24BrN3O3S and a molecular weight of 586.51 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
PubChem CID19304807
Molecular FormulaC30H24BrN3O3S
Molecular Weight586.51 g/mol
Exact Mass585.07
IUPAC NameN-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
SMILESO=C(CSc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)Nc1ccc(Br)cc1
InChIInChI=1S/C30H24BrN3O3S/c31-23-14-16-24(17-15-23)32-28(35)20-38-26-13-7-12-25(19-26)33-30(37)27(18-21-8-3-1-4-9-21)34-29(36)22-10-5-2-6-11-22/h1-19H,20H2,(H,32,35)(H,33,37)(H,34,36)/b27-18-
InChIKeyLYJZUUZCSDMUOM-IMRQLAEWSA-N
XLogP6.59
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.51
LogP ≤ 56.59
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

5-[[2-[3-[[(Z)-2-benzamido-3-(4-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-2-hydroxybenzoic acid
CID 19315238
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304819
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310855
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314908
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)-1-(4-bromophenyl)-3-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315211
N-[(E)-1-(3-bromophenyl)-3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314953
4-[[2-[3-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]benzamide
CID 19310627
N-[(Z)-3-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383600
N-[(Z)-3-[4-[2-(3-methylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190069
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-[(E)-1-(4-bromophenyl)-3-oxo-3-[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19315234

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 19304807) is N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(CSc1cccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccccc2)c1)Nc1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
The InChIKey is LYJZUUZCSDMUOM-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H24BrN3O3S/c31-23-14-16-24(17-15-23)32-28(35)20-38-26-13-7-12-25(19-26)33-30(37)27(18-21-8-3-1-4-9-21)34-29(36)22-10-5-2-6-11-22/h1-19H,20H2,(H,32,35)(H,33,37)(H,34,36)/b27-18-.
What are the key properties of N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 586.51 g/mol, XLogP of 6.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19304807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).