[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone

C18H25ClN2O4S — CID 6461242

IUPAC[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C18H25ClN2O4S/c1-2-25-16-6-5-15(19)13-17(16)26(23,24)21-11-7-14(8-12-21)18(22)20-9-3-4-10-20/h5-6,13-14H,2-4,7-12H2,1H3
InChIKeyGJLQQCHGHOMFCW-UHFFFAOYSA-N
MW400.93 g/mol
LogP2.76
Rot. Bonds5

About [1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 6461242) has the molecular formula C18H25ClN2O4S and a molecular weight of 400.93 g/mol. Its IUPAC name is [1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID6461242
Molecular FormulaC18H25ClN2O4S
Molecular Weight400.93 g/mol
Exact Mass400.12
IUPAC Name[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCCC2)CC1
InChIInChI=1S/C18H25ClN2O4S/c1-2-25-16-6-5-15(19)13-17(16)26(23,24)21-11-7-14(8-12-21)18(22)20-9-3-4-10-20/h5-6,13-14H,2-4,7-12H2,1H3
InChIKeyGJLQQCHGHOMFCW-UHFFFAOYSA-N
XLogP2.76
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 6461242) is [1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone is CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCCC2)CC1.
What is the InChIKey of [1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is GJLQQCHGHOMFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4S/c1-2-25-16-6-5-15(19)13-17(16)26(23,24)21-11-7-14(8-12-21)18(22)20-9-3-4-10-20/h5-6,13-14H,2-4,7-12H2,1H3.
What are the key properties of [1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 400.93 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-ethoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 6461242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).