N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C32H28BrN3O4S — CID 19315140

IUPACN-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccccc3)c2)c1
InChIInChI=1S/C32H28BrN3O4S/c1-21(30(37)34-25-10-6-12-27(19-25)40-2)41-28-13-7-11-26(20-28)35-32(39)29(18-22-14-16-24(33)17-15-22)36-31(38)23-8-4-3-5-9-23/h3-21H,1-2H3,(H,34,37)(H,35,39)(H,36,38)/b29-18-
InChIKeyQAHMDUHEZIFOSS-MIXAMLLLSA-N
MW630.56 g/mol
LogP6.99
Rot. Bonds10

About N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19315140) has the molecular formula C32H28BrN3O4S and a molecular weight of 630.56 g/mol. Its IUPAC name is N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19315140
Molecular FormulaC32H28BrN3O4S
Molecular Weight630.56 g/mol
Exact Mass629.10
IUPAC NameN-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccccc3)c2)c1
InChIInChI=1S/C32H28BrN3O4S/c1-21(30(37)34-25-10-6-12-27(19-25)40-2)41-28-13-7-11-26(20-28)35-32(39)29(18-22-14-16-24(33)17-15-22)36-31(38)23-8-4-3-5-9-23/h3-21H,1-2H3,(H,34,37)(H,35,39)(H,36,38)/b29-18-
InChIKeyQAHMDUHEZIFOSS-MIXAMLLLSA-N
XLogP6.99
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.56
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308804
N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315144
N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308191
N-[(E)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311105
N-[(Z)-1-(4-chlorophenyl)-3-[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305921
N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19307615
N-[(E)-3-[3-[1-(2-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308766
N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22190855
N-[(E)-3-[3-[1-(4-bromoanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309055
N-[(E)-1-(4-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315158
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307076
N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315108

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19315140) is N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(NC(=O)C(C)Sc2cccc(NC(=O)/C(=C/c3ccc(Br)cc3)NC(=O)c3ccccc3)c2)c1.
What is the InChIKey of N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is QAHMDUHEZIFOSS-MIXAMLLLSA-N. The full InChI is InChI=1S/C32H28BrN3O4S/c1-21(30(37)34-25-10-6-12-27(19-25)40-2)41-28-13-7-11-26(20-28)35-32(39)29(18-22-14-16-24(33)17-15-22)36-31(38)23-8-4-3-5-9-23/h3-21H,1-2H3,(H,34,37)(H,35,39)(H,36,38)/b29-18-.
What are the key properties of N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 630.56 g/mol, XLogP of 6.99, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19315140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).