[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone

C17H23ClN2O4S — CID 1008083

IUPAC[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1Cl
InChIInChI=1S/C17H23ClN2O4S/c1-24-16-5-4-14(12-15(16)18)25(22,23)20-10-6-13(7-11-20)17(21)19-8-2-3-9-19/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyRHEMYBFGICJUDQ-UHFFFAOYSA-N
MW386.90 g/mol
LogP2.37
Rot. Bonds4

About [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 1008083) has the molecular formula C17H23ClN2O4S and a molecular weight of 386.90 g/mol. Its IUPAC name is [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID1008083
Molecular FormulaC17H23ClN2O4S
Molecular Weight386.90 g/mol
Exact Mass386.11
IUPAC Name[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1Cl
InChIInChI=1S/C17H23ClN2O4S/c1-24-16-5-4-14(12-15(16)18)25(22,23)20-10-6-13(7-11-20)17(21)19-8-2-3-9-19/h4-5,12-13H,2-3,6-11H2,1H3
InChIKeyRHEMYBFGICJUDQ-UHFFFAOYSA-N
XLogP2.37
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 1008083) is [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone is COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is RHEMYBFGICJUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4S/c1-24-16-5-4-14(12-15(16)18)25(22,23)20-10-6-13(7-11-20)17(21)19-8-2-3-9-19/h4-5,12-13H,2-3,6-11H2,1H3.
What are the key properties of [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 386.90 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 1008083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).