[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate

C20H17BrN2O4S — CID 55306369

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)CCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H17BrN2O4S/c21-15-7-5-14(6-8-15)17(24)9-10-20(26)27-13-19(25)23-16-3-1-2-4-18(16)28-12-11-22/h1-8H,9-10,12-13H2,(H,23,25)
InChIKeyORNVZCLPQQMVEM-UHFFFAOYSA-N
MW461.34 g/mol
LogP4.21
Rot. Bonds9

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate (PubChem CID 55306369) has the molecular formula C20H17BrN2O4S and a molecular weight of 461.34 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
PubChem CID55306369
Molecular FormulaC20H17BrN2O4S
Molecular Weight461.34 g/mol
Exact Mass460.01
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)CCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H17BrN2O4S/c21-15-7-5-14(6-8-15)17(24)9-10-20(26)27-13-19(25)23-16-3-1-2-4-18(16)28-12-11-22/h1-8H,9-10,12-13H2,(H,23,25)
InChIKeyORNVZCLPQQMVEM-UHFFFAOYSA-N
XLogP4.21
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239639
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8532178
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4843435
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7704149
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613242
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536179
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 7843288
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7265443
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764949
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724935
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 7725739

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate (CID 55306369) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate is N#CCSc1ccccc1NC(=O)COC(=O)CCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate?
The InChIKey is ORNVZCLPQQMVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4S/c21-15-7-5-14(6-8-15)17(24)9-10-20(26)27-13-19(25)23-16-3-1-2-4-18(16)28-12-11-22/h1-8H,9-10,12-13H2,(H,23,25).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate has a molecular weight of 461.34 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate is sourced from PubChem (CID 55306369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).