[2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

C23H27ClN2O5S — CID 16543701

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H27ClN2O5S/c1-3-26(4-2)32(29,30)19-11-12-21(25-13-5-6-14-25)20(15-19)23(28)31-16-22(27)17-7-9-18(24)10-8-17/h7-12,15H,3-6,13-14,16H2,1-2H3
InChIKeyPOZVQMQIIHPDQZ-UHFFFAOYSA-N
MW479.00 g/mol
LogP4.01
Rot. Bonds9

About [2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate

[2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (PubChem CID 16543701) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
PubChem CID16543701
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C23H27ClN2O5S/c1-3-26(4-2)32(29,30)19-11-12-21(25-13-5-6-14-25)20(15-19)23(28)31-16-22(27)17-7-9-18(24)10-8-17/h7-12,15H,3-6,13-14,16H2,1-2H3
InChIKeyPOZVQMQIIHPDQZ-UHFFFAOYSA-N
XLogP4.01
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-carbamoylphenyl)methyl 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 27352639
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 16543719
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 42970985
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 16543682
2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 29200680
[2-(4-cyanoanilino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 42970270
[2-(4-fluorophenyl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
CID 42988770
N-(4-amino-3,5-dichlorophenyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 55463873
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 4590722
[2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510708
N-(2-amino-2-oxoethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 9276846
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 16556634

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate (CID 16543701) is [2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
The InChIKey is POZVQMQIIHPDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O5S/c1-3-26(4-2)32(29,30)19-11-12-21(25-13-5-6-14-25)20(15-19)23(28)31-16-22(27)17-7-9-18(24)10-8-17/h7-12,15H,3-6,13-14,16H2,1-2H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate?
[2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate has a molecular weight of 479.00 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 16543701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).