(3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine

C14H21NO4S2 — CID 31534083

IUPAC(3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccccc2S(C)(=O)=O)C1
InChIInChI=1S/C14H21NO4S2/c1-11-8-12(2)10-15(9-11)21(18,19)14-7-5-4-6-13(14)20(3,16)17/h4-7,11-12H,8-10H2,1-3H3/t11-,12+
InChIKeyCOLZIARPAHUYQG-TXEJJXNPSA-N
MW331.46 g/mol
LogP1.76
Rot. Bonds3

About (3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine

(3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine (PubChem CID 31534083) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine
PubChem CID31534083
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name(3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccccc2S(C)(=O)=O)C1
InChIInChI=1S/C14H21NO4S2/c1-11-8-12(2)10-15(9-11)21(18,19)14-7-5-4-6-13(14)20(3,16)17/h4-7,11-12H,8-10H2,1-3H3/t11-,12+
InChIKeyCOLZIARPAHUYQG-TXEJJXNPSA-N
XLogP1.76
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine
CID 31534082
1-(2-methylsulfonylphenyl)sulfonylazepane
CID 86922481
(3S,5S)-3,5-dimethyl-1-(2,3,4-trichlorophenyl)sulfonylpiperidine
CID 124680623
(3R,5R)-3,5-dimethyl-1-(4-phenylphenyl)sulfonylpiperidine
CID 902590
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzoxadiazole
CID 5062819
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
(3S,5S)-1-(2,4-difluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 2409021
3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106596381
1-(4-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 2950793
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4,5-dimethylaniline
CID 43097472
1-(4-ethoxy-2,3-dimethylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 43845462
1-[1-(2-methylsulfonylphenyl)sulfonylpiperidin-3-yl]azepane
CID 86900577

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine?
The IUPAC name of (3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine (CID 31534083) is (3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine.
What is the SMILES notation for (3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine?
The canonical SMILES for (3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccccc2S(C)(=O)=O)C1.
What is the InChIKey of (3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine?
The InChIKey is COLZIARPAHUYQG-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-11-8-12(2)10-15(9-11)21(18,19)14-7-5-4-6-13(14)20(3,16)17/h4-7,11-12H,8-10H2,1-3H3/t11-,12+.
What are the key properties of (3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine?
(3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine has a molecular weight of 331.46 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine is sourced from PubChem (CID 31534083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).