cis-(1S,2R)-2-[4-(5-methylsulfonylpyrimidin-4-yl)piperidin-1-yl]cyclohexan-1-ol

C16H25N3O3S — CID 125026350

IUPACcis-(1S,2R)-2-[4-(5-methylsulfonylpyrimidin-4-yl)piperidin-1-yl]cyclohexan-1-ol
SMILESCS(=O)(=O)c1cncnc1C1CCN([C@@H]2CCCC[C@@H]2O)CC1
InChIInChI=1S/C16H25N3O3S/c1-23(21,22)15-10-17-11-18-16(15)12-6-8-19(9-7-12)13-4-2-3-5-14(13)20/h10-14,20H,2-9H2,1H3/t13-,14+/m1/s1
InChIKeyZTDNEBSUSYSTAQ-KGLIPLIRSA-N
MW339.46 g/mol
LogP1.36
Rot. Bonds3

About cis-(1S,2R)-2-[4-(5-methylsulfonylpyrimidin-4-yl)piperidin-1-yl]cyclohexan-1-ol

cis-(1S,2R)-2-[4-(5-methylsulfonylpyrimidin-4-yl)piperidin-1-yl]cyclohexan-1-ol (PubChem CID 125026350) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is cis-(1S,2R)-2-[4-(5-methylsulfonylpyrimidin-4-yl)piperidin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-[4-(5-methylsulfonylpyrimidin-4-yl)piperidin-1-yl]cyclohexan-1-ol
PubChem CID125026350
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Namecis-(1S,2R)-2-[4-(5-methylsulfonylpyrimidin-4-yl)piperidin-1-yl]cyclohexan-1-ol
SMILESCS(=O)(=O)c1cncnc1C1CCN([C@@H]2CCCC[C@@H]2O)CC1
InChIInChI=1S/C16H25N3O3S/c1-23(21,22)15-10-17-11-18-16(15)12-6-8-19(9-7-12)13-4-2-3-5-14(13)20/h10-14,20H,2-9H2,1H3/t13-,14+/m1/s1
InChIKeyZTDNEBSUSYSTAQ-KGLIPLIRSA-N
XLogP1.36
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[4-(5-methylsulfonylpyrimidin-4-yl)piperidin-1-yl]cyclohexan-1-ol?
The IUPAC name of cis-(1S,2R)-2-[4-(5-methylsulfonylpyrimidin-4-yl)piperidin-1-yl]cyclohexan-1-ol (CID 125026350) is cis-(1S,2R)-2-[4-(5-methylsulfonylpyrimidin-4-yl)piperidin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-[4-(5-methylsulfonylpyrimidin-4-yl)piperidin-1-yl]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-[4-(5-methylsulfonylpyrimidin-4-yl)piperidin-1-yl]cyclohexan-1-ol is CS(=O)(=O)c1cncnc1C1CCN([C@@H]2CCCC[C@@H]2O)CC1.
What is the InChIKey of cis-(1S,2R)-2-[4-(5-methylsulfonylpyrimidin-4-yl)piperidin-1-yl]cyclohexan-1-ol?
The InChIKey is ZTDNEBSUSYSTAQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-23(21,22)15-10-17-11-18-16(15)12-6-8-19(9-7-12)13-4-2-3-5-14(13)20/h10-14,20H,2-9H2,1H3/t13-,14+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[4-(5-methylsulfonylpyrimidin-4-yl)piperidin-1-yl]cyclohexan-1-ol?
cis-(1S,2R)-2-[4-(5-methylsulfonylpyrimidin-4-yl)piperidin-1-yl]cyclohexan-1-ol has a molecular weight of 339.46 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[4-(5-methylsulfonylpyrimidin-4-yl)piperidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 125026350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).