4-[(1S,2S)-3,3-difluoro-2-methylcyclohexyl]sulfonyl-1-propan-2-ylpiperidine

C15H27F2NO2S — CID 163946894

IUPAC4-[(1S,2S)-3,3-difluoro-2-methylcyclohexyl]sulfonyl-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC(S(=O)(=O)[C@H]2CCCC(F)(F)[C@@H]2C)CC1
InChIInChI=1S/C15H27F2NO2S/c1-11(2)18-9-6-13(7-10-18)21(19,20)14-5-4-8-15(16,17)12(14)3/h11-14H,4-10H2,1-3H3/t12-,14+/m1/s1
InChIKeyJOMQTSDGHXYAKQ-OCCSQVGLSA-N
MW323.45 g/mol
LogP3.10
Rot. Bonds3

About 4-[(1S,2S)-3,3-difluoro-2-methylcyclohexyl]sulfonyl-1-propan-2-ylpiperidine

4-[(1S,2S)-3,3-difluoro-2-methylcyclohexyl]sulfonyl-1-propan-2-ylpiperidine (PubChem CID 163946894) has the molecular formula C15H27F2NO2S and a molecular weight of 323.45 g/mol. Its IUPAC name is 4-[(1S,2S)-3,3-difluoro-2-methylcyclohexyl]sulfonyl-1-propan-2-ylpiperidine.

Molecular Properties

Compound Name4-[(1S,2S)-3,3-difluoro-2-methylcyclohexyl]sulfonyl-1-propan-2-ylpiperidine
PubChem CID163946894
Molecular FormulaC15H27F2NO2S
Molecular Weight323.45 g/mol
Exact Mass323.17
IUPAC Name4-[(1S,2S)-3,3-difluoro-2-methylcyclohexyl]sulfonyl-1-propan-2-ylpiperidine
SMILESCC(C)N1CCC(S(=O)(=O)[C@H]2CCCC(F)(F)[C@@H]2C)CC1
InChIInChI=1S/C15H27F2NO2S/c1-11(2)18-9-6-13(7-10-18)21(19,20)14-5-4-8-15(16,17)12(14)3/h11-14H,4-10H2,1-3H3/t12-,14+/m1/s1
InChIKeyJOMQTSDGHXYAKQ-OCCSQVGLSA-N
XLogP3.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.45
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 146627252
1-Tert-butyl-4-(trifluoromethylsulfonylmethyl)piperidine
CID 147954141
2-Methyl-3-propan-2-ylsulfonyl-4-propyl-6-(trifluoromethyl)piperidine
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4-[(1S)-3,3-difluorocyclohexyl]sulfonyl-1-propan-2-ylpiperidine
CID 167027086
1,2-Dimethyl-3-propan-2-ylsulfonyl-6-(trifluoromethyl)piperidine
CID 167269182
9,9-Difluoro-7-propan-2-yl-3lambda6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide
CID 176797327
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CID 92092741
cis-(1R,3S)-N-methyl-N-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 99825723
N-[(3,3-difluorocyclohexyl)methyl]-1,1-dioxothian-3-amine
CID 114223831
N-methyl-N-(1-methylsulfinylpropan-2-yl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 121516183
N-[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]-N-methylethanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-3,3-difluoro-2-methylcyclohexyl]sulfonyl-1-propan-2-ylpiperidine?
The IUPAC name of 4-[(1S,2S)-3,3-difluoro-2-methylcyclohexyl]sulfonyl-1-propan-2-ylpiperidine (CID 163946894) is 4-[(1S,2S)-3,3-difluoro-2-methylcyclohexyl]sulfonyl-1-propan-2-ylpiperidine.
What is the SMILES notation for 4-[(1S,2S)-3,3-difluoro-2-methylcyclohexyl]sulfonyl-1-propan-2-ylpiperidine?
The canonical SMILES for 4-[(1S,2S)-3,3-difluoro-2-methylcyclohexyl]sulfonyl-1-propan-2-ylpiperidine is CC(C)N1CCC(S(=O)(=O)[C@H]2CCCC(F)(F)[C@@H]2C)CC1.
What is the InChIKey of 4-[(1S,2S)-3,3-difluoro-2-methylcyclohexyl]sulfonyl-1-propan-2-ylpiperidine?
The InChIKey is JOMQTSDGHXYAKQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H27F2NO2S/c1-11(2)18-9-6-13(7-10-18)21(19,20)14-5-4-8-15(16,17)12(14)3/h11-14H,4-10H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of 4-[(1S,2S)-3,3-difluoro-2-methylcyclohexyl]sulfonyl-1-propan-2-ylpiperidine?
4-[(1S,2S)-3,3-difluoro-2-methylcyclohexyl]sulfonyl-1-propan-2-ylpiperidine has a molecular weight of 323.45 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-3,3-difluoro-2-methylcyclohexyl]sulfonyl-1-propan-2-ylpiperidine is sourced from PubChem (CID 163946894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).