(2S)-2-ethyl-1-(2-ethylbutylsulfonyl)azepane

C14H29NO2S — CID 99809995

IUPAC(2S)-2-ethyl-1-(2-ethylbutylsulfonyl)azepane
SMILESCCC(CC)CS(=O)(=O)N1CCCCC[C@@H]1CC
InChIInChI=1S/C14H29NO2S/c1-4-13(5-2)12-18(16,17)15-11-9-7-8-10-14(15)6-3/h13-14H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyOIICISPXYCJSBO-AWEZNQCLSA-N
MW275.46 g/mol
LogP3.41
Rot. Bonds6

About (2S)-2-ethyl-1-(2-ethylbutylsulfonyl)azepane

(2S)-2-ethyl-1-(2-ethylbutylsulfonyl)azepane (PubChem CID 99809995) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is (2S)-2-ethyl-1-(2-ethylbutylsulfonyl)azepane.

Molecular Properties

Compound Name(2S)-2-ethyl-1-(2-ethylbutylsulfonyl)azepane
PubChem CID99809995
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Name(2S)-2-ethyl-1-(2-ethylbutylsulfonyl)azepane
SMILESCCC(CC)CS(=O)(=O)N1CCCCC[C@@H]1CC
InChIInChI=1S/C14H29NO2S/c1-4-13(5-2)12-18(16,17)15-11-9-7-8-10-14(15)6-3/h13-14H,4-12H2,1-3H3/t14-/m0/s1
InChIKeyOIICISPXYCJSBO-AWEZNQCLSA-N
XLogP3.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(bromomethylsulfonyl)-2-ethylpiperidine
CID 83093366
1-(3-chloro-2-methylpropyl)sulfonyl-2-ethylpiperidine
CID 79585022
1-(3-chloropropylsulfonyl)-2-ethylazepane
CID 104691218
2-(bromomethyl)-1-(2-methylpropylsulfonyl)piperidine
CID 80675919
1-(chloromethylsulfonyl)-2-ethylpyrrolidine
CID 63666632
1-(bromomethylsulfonyl)-2-propylpiperidine
CID 83085891
2-(2-ethylazepan-1-yl)sulfonylpropanoic acid
CID 104689170
2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane
CID 116639693
(2R)-2-ethyl-1-ethylsulfonylazetidine
CID 174287718
(1-propylsulfonylpiperidin-2-yl)methanol
CID 43574448
4-[(2R)-2-ethylpiperidin-1-yl]sulfonylmorpholine
CID 94018182
2-ethyl-1-pyrrolidin-3-ylsulfonylpiperidine
CID 65419409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-1-(2-ethylbutylsulfonyl)azepane?
The IUPAC name of (2S)-2-ethyl-1-(2-ethylbutylsulfonyl)azepane (CID 99809995) is (2S)-2-ethyl-1-(2-ethylbutylsulfonyl)azepane.
What is the SMILES notation for (2S)-2-ethyl-1-(2-ethylbutylsulfonyl)azepane?
The canonical SMILES for (2S)-2-ethyl-1-(2-ethylbutylsulfonyl)azepane is CCC(CC)CS(=O)(=O)N1CCCCC[C@@H]1CC.
What is the InChIKey of (2S)-2-ethyl-1-(2-ethylbutylsulfonyl)azepane?
The InChIKey is OIICISPXYCJSBO-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-4-13(5-2)12-18(16,17)15-11-9-7-8-10-14(15)6-3/h13-14H,4-12H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-2-ethyl-1-(2-ethylbutylsulfonyl)azepane?
(2S)-2-ethyl-1-(2-ethylbutylsulfonyl)azepane has a molecular weight of 275.46 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-1-(2-ethylbutylsulfonyl)azepane is sourced from PubChem (CID 99809995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).