[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate

C24H27ClN2O6S — CID 4967233

IUPAC[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C24H27ClN2O6S/c25-19-10-8-18(9-11-19)22(28)12-13-24(30)33-17-23(29)26-20-6-5-7-21(16-20)34(31,32)27-14-3-1-2-4-15-27/h5-11,16H,1-4,12-15,17H2,(H,26,29)
InChIKeyATVCDZIBEAWEIY-UHFFFAOYSA-N
MW507.01 g/mol
LogP4.05
Rot. Bonds9

About [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate

[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate (PubChem CID 4967233) has the molecular formula C24H27ClN2O6S and a molecular weight of 507.01 g/mol. Its IUPAC name is [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
PubChem CID4967233
Molecular FormulaC24H27ClN2O6S
Molecular Weight507.01 g/mol
Exact Mass506.13
IUPAC Name[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
SMILESO=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C24H27ClN2O6S/c25-19-10-8-18(9-11-19)22(28)12-13-24(30)33-17-23(29)26-20-6-5-7-21(16-20)34(31,32)27-14-3-1-2-4-15-27/h5-11,16H,1-4,12-15,17H2,(H,26,29)
InChIKeyATVCDZIBEAWEIY-UHFFFAOYSA-N
XLogP4.05
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-phenylpropanoate
CID 7654688
2-[(E)-(4-chlorophenyl)methylideneamino]oxy-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
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3-(4-chlorophenyl)-N-(3-piperidin-1-ylsulfonylphenyl)propanamide
CID 41484446
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-cyclohexylacetate
CID 35776383
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-chloro-2-hydroxybenzoate
CID 71904864
3-(4-chlorophenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24554825
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-cyclopentylacetate
CID 7722486
2-(2,4-dichlorophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4798258
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 4831106
4-amino-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
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Frequently Asked Questions

What is the IUPAC name of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The IUPAC name of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate (CID 4967233) is [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate is O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
The InChIKey is ATVCDZIBEAWEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O6S/c25-19-10-8-18(9-11-19)22(28)12-13-24(30)33-17-23(29)26-20-6-5-7-21(16-20)34(31,32)27-14-3-1-2-4-15-27/h5-11,16H,1-4,12-15,17H2,(H,26,29).
What are the key properties of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate?
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate has a molecular weight of 507.01 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 4967233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).