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

C32H28BrN3O4S — CID 22190855

IUPACN-[(Z)-1-(3-bromophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3cccc(Br)c3)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C32H28BrN3O4S/c1-21(30(37)35-26-12-7-13-27(20-26)40-2)41-28-16-14-25(15-17-28)34-32(39)29(19-22-8-6-11-24(33)18-22)36-31(38)23-9-4-3-5-10-23/h3-21H,1-2H3,(H,34,39)(H,35,37)(H,36,38)/b29-19-
InChIKeyXYERUMJYYRYEFW-CEUNXORHSA-N
MW630.56 g/mol
LogP6.99
Rot. Bonds10

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

N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22190855) has the molecular formula C32H28BrN3O4S and a molecular weight of 630.56 g/mol. Its IUPAC name is N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-bromophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22190855
Molecular FormulaC32H28BrN3O4S
Molecular Weight630.56 g/mol
Exact Mass629.10
IUPAC NameN-[(Z)-1-(3-bromophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3cccc(Br)c3)NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C32H28BrN3O4S/c1-21(30(37)35-26-12-7-13-27(20-26)40-2)41-28-16-14-25(15-17-28)34-32(39)29(19-22-8-6-11-24(33)18-22)36-31(38)23-9-4-3-5-10-23/h3-21H,1-2H3,(H,34,39)(H,35,37)(H,36,38)/b29-19-
InChIKeyXYERUMJYYRYEFW-CEUNXORHSA-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-[(Z)-1-(3-bromophenyl)-3-[4-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22190865
N-[(Z)-1-(4-bromophenyl)-3-[3-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315140
N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-3-ylprop-1-en-2-yl]benzamide
CID 22188755
5-[2-[4-[[(Z)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 22190868
N-[(Z)-1-(3-bromophenyl)-3-[4-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19715393
N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22188335
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)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22189385
N-[(Z)-3-[4-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186844
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-[(Z)-1-(3-bromophenyl)-3-oxo-3-[4-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22190815
N-[(Z)-1-(2-chloro-6-fluorophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21383747

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22190855) is N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3cccc(Br)c3)NC(=O)c3ccccc3)cc2)c1.
What is the InChIKey of N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is XYERUMJYYRYEFW-CEUNXORHSA-N. The full InChI is InChI=1S/C32H28BrN3O4S/c1-21(30(37)35-26-12-7-13-27(20-26)40-2)41-28-16-14-25(15-17-28)34-32(39)29(19-22-8-6-11-24(33)18-22)36-31(38)23-9-4-3-5-10-23/h3-21H,1-2H3,(H,34,39)(H,35,37)(H,36,38)/b29-19-.
What are the key properties of N-[(Z)-1-(3-bromophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(3-bromophenyl)-3-[4-[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-(3-bromophenyl)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).