N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C32H27BrClN3O3S — CID 19305742

IUPACN-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C32H27BrClN3O3S/c1-2-29(32(40)36-27-17-7-6-16-26(27)33)41-25-15-9-14-24(20-25)35-31(39)28(19-21-10-8-13-23(34)18-21)37-30(38)22-11-4-3-5-12-22/h3-20,29H,2H2,1H3,(H,35,39)(H,36,40)(H,37,38)/b28-19-
InChIKeyKTTOBVUYWPIJAR-USHMODERSA-N
MW649.01 g/mol
LogP8.02
Rot. Bonds10

About N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19305742) has the molecular formula C32H27BrClN3O3S and a molecular weight of 649.01 g/mol. Its IUPAC name is N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID19305742
Molecular FormulaC32H27BrClN3O3S
Molecular Weight649.01 g/mol
Exact Mass647.06
IUPAC NameN-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCC(Sc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1Br
InChIInChI=1S/C32H27BrClN3O3S/c1-2-29(32(40)36-27-17-7-6-16-26(27)33)41-25-15-9-14-24(20-25)35-31(39)28(19-21-10-8-13-23(34)18-21)37-30(38)22-11-4-3-5-12-22/h3-20,29H,2H2,1H3,(H,35,39)(H,36,40)(H,37,38)/b28-19-
InChIKeyKTTOBVUYWPIJAR-USHMODERSA-N
XLogP8.02
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.01
LogP ≤ 58.02
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-[1-(2-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305745
N-[(E)-1-(3-bromophenyl)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19314962
methyl 2-[2-[3-[[(E)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]benzoate
CID 19305786
3-[2-[3-[[(Z)-2-benzamido-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-4-chlorobenzoic acid
CID 19305794
N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305755
N-[(E)-3-[3-[1-(3-chloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313522
N-[(Z)-3-[3-[1-(2,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304890
N-[(Z)-3-[3-[1-(3-chloro-4-methylanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305750
N-[(Z)-1-(3-chlorophenyl)-3-[3-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305767
N-[(Z)-3-[3-[1-(2,3-dichloroanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304888
N-[(E)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314382
N-[(E)-1-(3-bromophenyl)-3-[3-[1-(5-chloro-2-methoxyanilino)-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19315014

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19305742) is N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C/c2cccc(Cl)c2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccccc1Br.
What is the InChIKey of N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is KTTOBVUYWPIJAR-USHMODERSA-N. The full InChI is InChI=1S/C32H27BrClN3O3S/c1-2-29(32(40)36-27-17-7-6-16-26(27)33)41-25-15-9-14-24(20-25)35-31(39)28(19-21-10-8-13-23(34)18-21)37-30(38)22-11-4-3-5-12-22/h3-20,29H,2H2,1H3,(H,35,39)(H,36,40)(H,37,38)/b28-19-.
What are the key properties of N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 649.01 g/mol, XLogP of 8.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[1-(2-bromoanilino)-1-oxobutan-2-yl]sulfanylanilino]-1-(3-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19305742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).