[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

C25H28ClFN2O5S — CID 3631484

IUPAC[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2cccc(F)c2)CCCC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C25H28ClFN2O5S/c26-21-10-9-20(35(32,33)29-13-4-1-5-14-29)16-22(21)28-23(30)17-34-24(31)25(11-2-3-12-25)18-7-6-8-19(27)15-18/h6-10,15-16H,1-5,11-14,17H2,(H,28,30)
InChIKeyLFKJNEFTXZGSOH-UHFFFAOYSA-N
MW523.03 g/mol
LogP4.65
Rot. Bonds7

About [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate

[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (PubChem CID 3631484) has the molecular formula C25H28ClFN2O5S and a molecular weight of 523.03 g/mol. Its IUPAC name is [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
PubChem CID3631484
Molecular FormulaC25H28ClFN2O5S
Molecular Weight523.03 g/mol
Exact Mass522.14
IUPAC Name[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
SMILESO=C(COC(=O)C1(c2cccc(F)c2)CCCC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C25H28ClFN2O5S/c26-21-10-9-20(35(32,33)29-13-4-1-5-14-29)16-22(21)28-23(30)17-34-24(31)25(11-2-3-12-25)18-7-6-8-19(27)15-18/h6-10,15-16H,1-5,11-14,17H2,(H,28,30)
InChIKeyLFKJNEFTXZGSOH-UHFFFAOYSA-N
XLogP4.65
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate (CID 3631484) is [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is O=C(COC(=O)C1(c2cccc(F)c2)CCCC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
The InChIKey is LFKJNEFTXZGSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN2O5S/c26-21-10-9-20(35(32,33)29-13-4-1-5-14-29)16-22(21)28-23(30)17-34-24(31)25(11-2-3-12-25)18-7-6-8-19(27)15-18/h6-10,15-16H,1-5,11-14,17H2,(H,28,30).
What are the key properties of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate?
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate has a molecular weight of 523.03 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 3631484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).