[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone

C18H26N2O5S — CID 24819555

IUPAC[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone
SMILESCS(=O)(=O)N1CCC(Oc2ccccc2C(=O)N2CCC[C@H]2CO)CC1
InChIInChI=1S/C18H26N2O5S/c1-26(23,24)19-11-8-15(9-12-19)25-17-7-3-2-6-16(17)18(22)20-10-4-5-14(20)13-21/h2-3,6-7,14-15,21H,4-5,8-13H2,1H3/t14-/m0/s1
InChIKeyJCUHLJCNLWRPAF-AWEZNQCLSA-N
MW382.48 g/mol
LogP1.09
Rot. Bonds5

About [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone (PubChem CID 24819555) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone
PubChem CID24819555
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone
SMILESCS(=O)(=O)N1CCC(Oc2ccccc2C(=O)N2CCC[C@H]2CO)CC1
InChIInChI=1S/C18H26N2O5S/c1-26(23,24)19-11-8-15(9-12-19)25-17-7-3-2-6-16(17)18(22)20-10-4-5-14(20)13-21/h2-3,6-7,14-15,21H,4-5,8-13H2,1H3/t14-/m0/s1
InChIKeyJCUHLJCNLWRPAF-AWEZNQCLSA-N
XLogP1.09
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone (CID 24819555) is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone is CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)N2CCC[C@H]2CO)CC1.
What is the InChIKey of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone?
The InChIKey is JCUHLJCNLWRPAF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-26(23,24)19-11-8-15(9-12-19)25-17-7-3-2-6-16(17)18(22)20-10-4-5-14(20)13-21/h2-3,6-7,14-15,21H,4-5,8-13H2,1H3/t14-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone?
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone has a molecular weight of 382.48 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[2-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]methanone is sourced from PubChem (CID 24819555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).