(3R,4R)-1-(benzenesulfonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

C17H25NO4S — CID 72910114

IUPAC(3R,4R)-1-(benzenesulfonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
SMILESC[C@@H]1CN(S(=O)(=O)c2ccccc2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C17H25NO4S/c1-14-13-18(23(20,21)16-5-3-2-4-6-16)10-9-17(14,19)15-7-11-22-12-8-15/h2-6,14-15,19H,7-13H2,1H3/t14-,17+/m1/s1
InChIKeyCHESZEPLLSFMIO-PBHICJAKSA-N
MW339.46 g/mol
LogP1.87
Rot. Bonds3

About (3R,4R)-1-(benzenesulfonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

(3R,4R)-1-(benzenesulfonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol (PubChem CID 72910114) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is (3R,4R)-1-(benzenesulfonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol.

Molecular Properties

Compound Name(3R,4R)-1-(benzenesulfonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
PubChem CID72910114
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name(3R,4R)-1-(benzenesulfonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
SMILESC[C@@H]1CN(S(=O)(=O)c2ccccc2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C17H25NO4S/c1-14-13-18(23(20,21)16-5-3-2-4-6-16)10-9-17(14,19)15-7-11-22-12-8-15/h2-6,14-15,19H,7-13H2,1H3/t14-,17+/m1/s1
InChIKeyCHESZEPLLSFMIO-PBHICJAKSA-N
XLogP1.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(benzenesulfonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol?
The IUPAC name of (3R,4R)-1-(benzenesulfonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol (CID 72910114) is (3R,4R)-1-(benzenesulfonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol.
What is the SMILES notation for (3R,4R)-1-(benzenesulfonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol?
The canonical SMILES for (3R,4R)-1-(benzenesulfonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol is C[C@@H]1CN(S(=O)(=O)c2ccccc2)CC[C@@]1(O)C1CCOCC1.
What is the InChIKey of (3R,4R)-1-(benzenesulfonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol?
The InChIKey is CHESZEPLLSFMIO-PBHICJAKSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-14-13-18(23(20,21)16-5-3-2-4-6-16)10-9-17(14,19)15-7-11-22-12-8-15/h2-6,14-15,19H,7-13H2,1H3/t14-,17+/m1/s1.
What are the key properties of (3R,4R)-1-(benzenesulfonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol?
(3R,4R)-1-(benzenesulfonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol has a molecular weight of 339.46 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(benzenesulfonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol is sourced from PubChem (CID 72910114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).