[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C20H19Cl2NO5S — CID 16560169

IUPAC[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2NO5S/c1-13(19(24)14-4-7-16(21)8-5-14)28-20(25)15-6-9-17(22)18(12-15)29(26,27)23-10-2-3-11-23/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyXMYJWHLDLVLVGD-UHFFFAOYSA-N
MW456.35 g/mol
LogP4.21
Rot. Bonds6

About [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 16560169) has the molecular formula C20H19Cl2NO5S and a molecular weight of 456.35 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID16560169
Molecular FormulaC20H19Cl2NO5S
Molecular Weight456.35 g/mol
Exact Mass455.04
IUPAC Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2NO5S/c1-13(19(24)14-4-7-16(21)8-5-14)28-20(25)15-6-9-17(22)18(12-15)29(26,27)23-10-2-3-11-23/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyXMYJWHLDLVLVGD-UHFFFAOYSA-N
XLogP4.21
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3934569
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550461
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514105
[(1R)-1-cyanoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513793
[(2S)-1-anilino-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513774
(1-oxo-1-phenylpropan-2-yl) 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509184
[(2R)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513811
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2596350
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
(1-oxo-1-phenylpropan-2-yl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16578086
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 46810950
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 26009077

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 16560169) is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is CC(OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is XMYJWHLDLVLVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO5S/c1-13(19(24)14-4-7-16(21)8-5-14)28-20(25)15-6-9-17(22)18(12-15)29(26,27)23-10-2-3-11-23/h4-9,12-13H,2-3,10-11H2,1H3.
What are the key properties of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 456.35 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16560169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).