azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone

C13H24N2O3S2 — CID 116656575

IUPACazepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)N1CCCCCC1
InChIInChI=1S/C13H24N2O3S2/c1-2-20(17,18)12-11-19-10-9-15(12)13(16)14-7-5-3-4-6-8-14/h12H,2-11H2,1H3
InChIKeyVQGGMNNCRJMWNR-UHFFFAOYSA-N
MW320.48 g/mol
LogP1.79
Rot. Bonds2

About azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone

azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone (PubChem CID 116656575) has the molecular formula C13H24N2O3S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone
PubChem CID116656575
Molecular FormulaC13H24N2O3S2
Molecular Weight320.48 g/mol
Exact Mass320.12
IUPAC Nameazepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone
SMILESCCS(=O)(=O)C1CSCCN1C(=O)N1CCCCCC1
InChIInChI=1S/C13H24N2O3S2/c1-2-20(17,18)12-11-19-10-9-15(12)13(16)14-7-5-3-4-6-8-14/h12H,2-11H2,1H3
InChIKeyVQGGMNNCRJMWNR-UHFFFAOYSA-N
XLogP1.79
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(3-ethylsulfonylthiomorpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 66377773
1-(3-ethylsulfonylthiomorpholin-4-yl)-3-(propan-2-ylamino)propan-1-one
CID 66378127
(3-ethylsulfonylthiomorpholin-4-yl)-[(2R)-pyrrolidin-2-yl]methanone
CID 104901244
4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
CID 77135722
2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid
CID 66377123
4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77135692
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66377754
3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one
CID 66376553
3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide
CID 116509287
2-hydroxyethyl 3-ethylsulfonylthiomorpholine-4-carboxylate
CID 79348567
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpropan-1-one
CID 66378329
2-(tert-butylamino)-1-(3-ethylsulfonylthiomorpholin-4-yl)ethanone
CID 79256888

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The IUPAC name of azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone (CID 116656575) is azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone.
What is the SMILES notation for azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The canonical SMILES for azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone is CCS(=O)(=O)C1CSCCN1C(=O)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
The InChIKey is VQGGMNNCRJMWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S2/c1-2-20(17,18)12-11-19-10-9-15(12)13(16)14-7-5-3-4-6-8-14/h12H,2-11H2,1H3.
What are the key properties of azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone?
azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone has a molecular weight of 320.48 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 116656575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).