4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane

C12H24N2O2S2 — CID 54972445

IUPAC4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane
SMILESO=S(=O)(CCC1CCCCN1)N1CCCSCC1
InChIInChI=1S/C12H24N2O2S2/c15-18(16,14-7-3-9-17-10-8-14)11-5-12-4-1-2-6-13-12/h12-13H,1-11H2
InChIKeyKHKIJHMGOXNFEI-UHFFFAOYSA-N
MW292.47 g/mol
LogP1.29
Rot. Bonds4

About 4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane

4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane (PubChem CID 54972445) has the molecular formula C12H24N2O2S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is 4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane
PubChem CID54972445
Molecular FormulaC12H24N2O2S2
Molecular Weight292.47 g/mol
Exact Mass292.13
IUPAC Name4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane
SMILESO=S(=O)(CCC1CCCCN1)N1CCCSCC1
InChIInChI=1S/C12H24N2O2S2/c15-18(16,14-7-3-9-17-10-8-14)11-5-12-4-1-2-6-13-12/h12-13H,1-11H2
InChIKeyKHKIJHMGOXNFEI-UHFFFAOYSA-N
XLogP1.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(2-(Methylsulfonyl)ethyl)piperidine
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N-[(1,1-dioxo-1,5,2-dithiazepan-3-yl)methyl]-N-propan-2-ylcyclohexanamine
CID 75632426
2-piperidin-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanesulfonamide
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N-[[(3R)-1,1-dioxo-1,5,2-dithiazepan-3-yl]methyl]dodecan-1-amine
CID 51359728
N-[2-(ethylthio)-1-methylethyl]-1-(methylsulfonyl)piperidin-4-amine
CID 56708476
2-[2-(Ethanesulfonyl)ethyl]piperidine
CID 71777983
2-(1-Ethylsulfonylethyl)piperidine
CID 121452855
N-[2-[2-(disulfanyl)ethylsulfonyl]ethyl]piperidin-4-amine
CID 123349872
2-Methyl-3-propan-2-ylsulfonylpiperidine
CID 135212838
2-(4-Methylsulfonylpiperidin-2-yl)ethanamine
CID 141212770
2-(1-Oxo-1,4-thiazinan-3-yl)thiane 1,1-dioxide
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Frequently Asked Questions

What is the IUPAC name of 4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane?
The IUPAC name of 4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane (CID 54972445) is 4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane.
What is the SMILES notation for 4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane?
The canonical SMILES for 4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane is O=S(=O)(CCC1CCCCN1)N1CCCSCC1.
What is the InChIKey of 4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane?
The InChIKey is KHKIJHMGOXNFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S2/c15-18(16,14-7-3-9-17-10-8-14)11-5-12-4-1-2-6-13-12/h12-13H,1-11H2.
What are the key properties of 4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane?
4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane has a molecular weight of 292.47 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane is sourced from PubChem (CID 54972445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).