[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

C19H24ClN3O6S — CID 3601244

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NC(=O)NC1CCCC1
InChIInChI=1S/C19H24ClN3O6S/c20-15-8-7-13(11-16(15)30(27,28)23-9-3-4-10-23)18(25)29-12-17(24)22-19(26)21-14-5-1-2-6-14/h7-8,11,14H,1-6,9-10,12H2,(H2,21,22,24,26)
InChIKeyDSNUFCGCIYJDHS-UHFFFAOYSA-N
MW457.94 g/mol
LogP2.05
Rot. Bonds6

About [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 3601244) has the molecular formula C19H24ClN3O6S and a molecular weight of 457.94 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID3601244
Molecular FormulaC19H24ClN3O6S
Molecular Weight457.94 g/mol
Exact Mass457.11
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NC(=O)NC1CCCC1
InChIInChI=1S/C19H24ClN3O6S/c20-15-8-7-13(11-16(15)30(27,28)23-9-3-4-10-23)18(25)29-12-17(24)22-19(26)21-14-5-1-2-6-14/h7-8,11,14H,1-6,9-10,12H2,(H2,21,22,24,26)
InChIKeyDSNUFCGCIYJDHS-UHFFFAOYSA-N
XLogP2.05
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2999971
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528590
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550455
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42970356
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513720
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2565326
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 23828402
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 23912249
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513890
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028400
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46791055
3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
CID 1216844

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate (CID 3601244) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is DSNUFCGCIYJDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O6S/c20-15-8-7-13(11-16(15)30(27,28)23-9-3-4-10-23)18(25)29-12-17(24)22-19(26)21-14-5-1-2-6-14/h7-8,11,14H,1-6,9-10,12H2,(H2,21,22,24,26).
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 457.94 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3601244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).