4-(piperidin-3-ylmethylsulfonyl)-1,4-thiazepane

C11H22N2O2S2 — CID 54972395

IUPAC4-(piperidin-3-ylmethylsulfonyl)-1,4-thiazepane
SMILESO=S(=O)(CC1CCCNC1)N1CCCSCC1
InChIInChI=1S/C11H22N2O2S2/c14-17(15,10-11-3-1-4-12-9-11)13-5-2-7-16-8-6-13/h11-12H,1-10H2
InChIKeyDWGLKDDFFVAOHU-UHFFFAOYSA-N
MW278.44 g/mol
LogP0.75
Rot. Bonds3

About 4-(piperidin-3-ylmethylsulfonyl)-1,4-thiazepane

4-(piperidin-3-ylmethylsulfonyl)-1,4-thiazepane (PubChem CID 54972395) has the molecular formula C11H22N2O2S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 4-(piperidin-3-ylmethylsulfonyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(piperidin-3-ylmethylsulfonyl)-1,4-thiazepane
PubChem CID54972395
Molecular FormulaC11H22N2O2S2
Molecular Weight278.44 g/mol
Exact Mass278.11
IUPAC Name4-(piperidin-3-ylmethylsulfonyl)-1,4-thiazepane
SMILESO=S(=O)(CC1CCCNC1)N1CCCSCC1
InChIInChI=1S/C11H22N2O2S2/c14-17(15,10-11-3-1-4-12-9-11)13-5-2-7-16-8-6-13/h11-12H,1-10H2
InChIKeyDWGLKDDFFVAOHU-UHFFFAOYSA-N
XLogP0.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-1-(piperidin-3-ylmethylsulfonyl)piperidine
CID 62085436
3-[(3,4-dimethoxypyrrolidin-1-yl)sulfonylmethyl]piperidine
CID 103535343
1-(piperidin-3-ylmethylsulfonyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 65320272
2,4-dimethyl-1-(piperidin-3-ylmethylsulfonyl)piperidine
CID 62331848
[4-(piperidin-3-ylmethylsulfonyl)morpholin-2-yl]methanol
CID 81205073
1-methyl-6-(piperidin-3-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81199542
3-[(3-phenylpyrrolidin-1-yl)sulfonylmethyl]piperidine
CID 62133046
4-(chloromethylsulfonyl)-1,4-thiazepane
CID 63666027
8-(piperidin-3-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 63769472
3-ethyl-4-(piperidin-3-ylmethylsulfonyl)piperazin-2-one
CID 55216931
N-(cyclohexylmethyl)-1-piperidin-3-ylmethanesulfonamide
CID 54972626
1-(oxolan-3-ylmethylsulfonyl)-1,4-diazepane;hydrochloride
CID 119963176

Frequently Asked Questions

What is the IUPAC name of 4-(piperidin-3-ylmethylsulfonyl)-1,4-thiazepane?
The IUPAC name of 4-(piperidin-3-ylmethylsulfonyl)-1,4-thiazepane (CID 54972395) is 4-(piperidin-3-ylmethylsulfonyl)-1,4-thiazepane.
What is the SMILES notation for 4-(piperidin-3-ylmethylsulfonyl)-1,4-thiazepane?
The canonical SMILES for 4-(piperidin-3-ylmethylsulfonyl)-1,4-thiazepane is O=S(=O)(CC1CCCNC1)N1CCCSCC1.
What is the InChIKey of 4-(piperidin-3-ylmethylsulfonyl)-1,4-thiazepane?
The InChIKey is DWGLKDDFFVAOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S2/c14-17(15,10-11-3-1-4-12-9-11)13-5-2-7-16-8-6-13/h11-12H,1-10H2.
What are the key properties of 4-(piperidin-3-ylmethylsulfonyl)-1,4-thiazepane?
4-(piperidin-3-ylmethylsulfonyl)-1,4-thiazepane has a molecular weight of 278.44 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidin-3-ylmethylsulfonyl)-1,4-thiazepane is sourced from PubChem (CID 54972395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).