4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane

C12H24N2O2S2 — CID 71801837

IUPAC4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
SMILESCS(=O)(=O)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C12H24N2O2S2/c1-18(15,16)14-8-5-9-17-11-12(14)10-13-6-3-2-4-7-13/h12H,2-11H2,1H3
InChIKeyRFACFQAVLAOCTE-UHFFFAOYSA-N
MW292.47 g/mol
LogP1.24
Rot. Bonds3

About 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane

4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane (PubChem CID 71801837) has the molecular formula C12H24N2O2S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
PubChem CID71801837
Molecular FormulaC12H24N2O2S2
Molecular Weight292.47 g/mol
Exact Mass292.13
IUPAC Name4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
SMILESCS(=O)(=O)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C12H24N2O2S2/c1-18(15,16)14-8-5-9-17-11-12(14)10-13-6-3-2-4-7-13/h12H,2-11H2,1H3
InChIKeyRFACFQAVLAOCTE-UHFFFAOYSA-N
XLogP1.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568667
4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569045
4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568674
4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569033
4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569072
4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569019
3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane
CID 90569060
4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568656
4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 90569386
2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90568416
4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 71801925
1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90568398

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The IUPAC name of 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane (CID 71801837) is 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane.
What is the SMILES notation for 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The canonical SMILES for 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane is CS(=O)(=O)N1CCCSCC1CN1CCCCC1.
What is the InChIKey of 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The InChIKey is RFACFQAVLAOCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S2/c1-18(15,16)14-8-5-9-17-11-12(14)10-13-6-3-2-4-7-13/h12H,2-11H2,1H3.
What are the key properties of 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane has a molecular weight of 292.47 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane is sourced from PubChem (CID 71801837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).