[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

C17H22N2O6S — CID 8836797

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)c1
InChIInChI=1S/C17H22N2O6S/c1-26(23,24)11-12-5-4-6-13(9-12)16(21)25-10-15(20)19-17(22)18-14-7-2-3-8-14/h4-6,9,14H,2-3,7-8,10-11H2,1H3,(H2,18,19,20,22)
InChIKeyOQMJCPVICUEQSQ-UHFFFAOYSA-N
MW382.44 g/mol
LogP1.16
Rot. Bonds6

About [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 8836797) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
PubChem CID8836797
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)c1
InChIInChI=1S/C17H22N2O6S/c1-26(23,24)11-12-5-4-6-13(9-12)16(21)25-10-15(20)19-17(22)18-14-7-2-3-8-14/h4-6,9,14H,2-3,7-8,10-11H2,1H3,(H2,18,19,20,22)
InChIKeyOQMJCPVICUEQSQ-UHFFFAOYSA-N
XLogP1.16
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 46825669
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749316
(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836877
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8974531
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 7768037
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010356
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3-chlorobenzoate
CID 7838563
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783563
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 46825843
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413621
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
CID 6160338

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (CID 8836797) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1cccc(C(=O)OCC(=O)NC(=O)NC2CCCC2)c1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is OQMJCPVICUEQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-26(23,24)11-12-5-4-6-13(9-12)16(21)25-10-15(20)19-17(22)18-14-7-2-3-8-14/h4-6,9,14H,2-3,7-8,10-11H2,1H3,(H2,18,19,20,22).
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 382.44 g/mol, XLogP of 1.16, 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] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 8836797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).