(3S)-1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol

C17H26N2O3S — CID 97415182

IUPAC(3S)-1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(N3CC[C@H](O)C3)CC2)c1
InChIInChI=1S/C17H26N2O3S/c1-13-3-4-14(2)17(11-13)23(21,22)19-9-5-15(6-10-19)18-8-7-16(20)12-18/h3-4,11,15-16,20H,5-10,12H2,1-2H3/t16-/m0/s1
InChIKeyGEPUUHGSANMQFI-INIZCTEOSA-N
MW338.47 g/mol
LogP1.52
Rot. Bonds3

About (3S)-1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol

(3S)-1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol (PubChem CID 97415182) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is (3S)-1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol
PubChem CID97415182
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name(3S)-1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(N3CC[C@H](O)C3)CC2)c1
InChIInChI=1S/C17H26N2O3S/c1-13-3-4-14(2)17(11-13)23(21,22)19-9-5-15(6-10-19)18-8-7-16(20)12-18/h3-4,11,15-16,20H,5-10,12H2,1-2H3/t16-/m0/s1
InChIKeyGEPUUHGSANMQFI-INIZCTEOSA-N
XLogP1.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol (CID 97415182) is (3S)-1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol is Cc1ccc(C)c(S(=O)(=O)N2CCC(N3CC[C@H](O)C3)CC2)c1.
What is the InChIKey of (3S)-1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol?
The InChIKey is GEPUUHGSANMQFI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-13-3-4-14(2)17(11-13)23(21,22)19-9-5-15(6-10-19)18-8-7-16(20)12-18/h3-4,11,15-16,20H,5-10,12H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol?
(3S)-1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol has a molecular weight of 338.47 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 97415182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).