7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane

C14H28N2O2S2 — CID 107456569

IUPAC7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane
SMILESCC1(C)CCN(S(=O)(=O)CCC2CCCCN2)CCS1
InChIInChI=1S/C14H28N2O2S2/c1-14(2)7-9-16(10-11-19-14)20(17,18)12-6-13-5-3-4-8-15-13/h13,15H,3-12H2,1-2H3
InChIKeyNILHYNBPYMTDDG-UHFFFAOYSA-N
MW320.52 g/mol
LogP2.07
Rot. Bonds4

About 7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane

7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane (PubChem CID 107456569) has the molecular formula C14H28N2O2S2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane.

Molecular Properties

Compound Name7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane
PubChem CID107456569
Molecular FormulaC14H28N2O2S2
Molecular Weight320.52 g/mol
Exact Mass320.16
IUPAC Name7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane
SMILESCC1(C)CCN(S(=O)(=O)CCC2CCCCN2)CCS1
InChIInChI=1S/C14H28N2O2S2/c1-14(2)7-9-16(10-11-19-14)20(17,18)12-6-13-5-3-4-8-15-13/h13,15H,3-12H2,1-2H3
InChIKeyNILHYNBPYMTDDG-UHFFFAOYSA-N
XLogP2.07
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7,7-dimethyl-4-(piperidin-2-ylmethyl)-1,4-thiazepane
CID 107455308
4-ethyl-1-(2-piperidin-2-ylethylsulfonyl)piperidine
CID 61421410
7,7-dimethyl-4-(pyrrolidin-2-ylmethyl)-1,4-thiazepane
CID 107455301
1,2,6-trimethyl-4-(2-piperidin-2-ylethylsulfonyl)piperazine
CID 114537116
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]butan-1-amine
CID 107459996
(4aR,8aR)-1-(2-piperidin-2-ylethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102726522
4-(2-piperidin-2-ylethylsulfonyl)-1,4-diazepan-2-one
CID 65364180
[1-(2-piperidin-2-ylethylsulfonyl)piperidin-3-yl]methanol
CID 60890880
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]acetonitrile
CID 107271376
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl]-N-propylbutan-1-amine
CID 107460039
(2R)-2-(2-propan-2-ylsulfonylethyl)piperidine
CID 28708555
1-(piperidin-2-ylmethylsulfonyl)piperidine
CID 55151116

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane?
The IUPAC name of 7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane (CID 107456569) is 7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane.
What is the SMILES notation for 7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane?
The canonical SMILES for 7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane is CC1(C)CCN(S(=O)(=O)CCC2CCCCN2)CCS1.
What is the InChIKey of 7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane?
The InChIKey is NILHYNBPYMTDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2S2/c1-14(2)7-9-16(10-11-19-14)20(17,18)12-6-13-5-3-4-8-15-13/h13,15H,3-12H2,1-2H3.
What are the key properties of 7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane?
7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane has a molecular weight of 320.52 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-(2-piperidin-2-ylethylsulfonyl)-1,4-thiazepane is sourced from PubChem (CID 107456569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).