2-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-1,2-thiazolidine 1,1-dioxide

C13H26N2O4S2 — CID 124890547

IUPAC2-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCC(C)(C)CS(=O)(=O)N1CCC[C@H](N2CCCS2(=O)=O)C1
InChIInChI=1S/C13H26N2O4S2/c1-13(2,3)11-21(18,19)14-7-4-6-12(10-14)15-8-5-9-20(15,16)17/h12H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyWFVJWIFRBIGIDL-LBPRGKRZSA-N
MW338.50 g/mol
LogP0.86
Rot. Bonds3

About 2-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-1,2-thiazolidine 1,1-dioxide

2-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 124890547) has the molecular formula C13H26N2O4S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 2-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-1,2-thiazolidine 1,1-dioxide
PubChem CID124890547
Molecular FormulaC13H26N2O4S2
Molecular Weight338.50 g/mol
Exact Mass338.13
IUPAC Name2-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCC(C)(C)CS(=O)(=O)N1CCC[C@H](N2CCCS2(=O)=O)C1
InChIInChI=1S/C13H26N2O4S2/c1-13(2,3)11-21(18,19)14-7-4-6-12(10-14)15-8-5-9-20(15,16)17/h12H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyWFVJWIFRBIGIDL-LBPRGKRZSA-N
XLogP0.86
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-tert-butylpyrrolidin-3-yl)-1,2-thiazolidine 1,1-dioxide
CID 59641762
2-[1-(2-cyclohexylethylsulfonyl)piperidin-4-yl]-1,2-thiazolidine 1,1-dioxide
CID 128777325
3-bromo-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
CID 80670009
3-(2,2-dimethylpropylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314221
(3R)-1-(2,2-dimethylpropylsulfonyl)-3-(2-methoxyethyl)azepane
CID 124735492
5-(2,2-dimethylpropylsulfonyl)-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 112562241
4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine
CID 114683775
3-(2-chloroethyl)-1-(2,2-dimethylpropylsulfonyl)pyrrolidine
CID 114801945
4-bromo-1-(2,2-dimethylpropylsulfonyl)piperidine
CID 80672434
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
2-(azepan-4-yl)-1,2-thiazolidine 1,1-dioxide
CID 103655491
1-(2,2-dimethylpropylsulfonyl)-N-ethyl-3-methylpiperidin-4-amine
CID 114498948

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-1,2-thiazolidine 1,1-dioxide (CID 124890547) is 2-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-1,2-thiazolidine 1,1-dioxide is CC(C)(C)CS(=O)(=O)N1CCC[C@H](N2CCCS2(=O)=O)C1.
What is the InChIKey of 2-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is WFVJWIFRBIGIDL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H26N2O4S2/c1-13(2,3)11-21(18,19)14-7-4-6-12(10-14)15-8-5-9-20(15,16)17/h12H,4-11H2,1-3H3/t12-/m0/s1.
What are the key properties of 2-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-1,2-thiazolidine 1,1-dioxide?
2-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 338.50 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(2,2-dimethylpropylsulfonyl)piperidin-3-yl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 124890547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).