1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane

C14H28N2O2S — CID 95342967

IUPAC1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane
SMILESCCCS(=O)(=O)N1CCC[C@H](N2CCCCCC2)C1
InChIInChI=1S/C14H28N2O2S/c1-2-12-19(17,18)16-11-7-8-14(13-16)15-9-5-3-4-6-10-15/h14H,2-13H2,1H3/t14-/m0/s1
InChIKeyNHAXWKRDABVCKZ-AWEZNQCLSA-N
MW288.46 g/mol
LogP2.07
Rot. Bonds4

About 1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane

1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane (PubChem CID 95342967) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane.

Molecular Properties

Compound Name1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane
PubChem CID95342967
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC Name1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane
SMILESCCCS(=O)(=O)N1CCC[C@H](N2CCCCCC2)C1
InChIInChI=1S/C14H28N2O2S/c1-2-12-19(17,18)16-11-7-8-14(13-16)15-9-5-3-4-6-10-15/h14H,2-13H2,1H3/t14-/m0/s1
InChIKeyNHAXWKRDABVCKZ-AWEZNQCLSA-N
XLogP2.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine
CID 116815438
(3S)-1-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]-3-piperidin-1-ylpiperidine
CID 100897842
1-propylsulfonylpiperidin-3-amine;hydrochloride
CID 119959785
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propan-1-amine
CID 79938331
(3R,8aR)-3-methyl-2-propylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 129425480
N-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propyl]cyclopropanamine
CID 79936656
1-(3-chloropropylsulfonyl)-3-pyrrolidin-1-ylpyrrolidine
CID 63174919
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile
CID 55218571
(3S)-1-propylsulfonylpyrrolidin-3-ol
CID 64723970
1-propylsulfonylpyrrolidin-3-ol
CID 62916606
cyclopropyl-[4-(1-propylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]methanone
CID 55682841
N-(1-propylsulfonylpiperidin-3-yl)acetamide
CID 61384209

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane?
The IUPAC name of 1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane (CID 95342967) is 1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane.
What is the SMILES notation for 1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane?
The canonical SMILES for 1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane is CCCS(=O)(=O)N1CCC[C@H](N2CCCCCC2)C1.
What is the InChIKey of 1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane?
The InChIKey is NHAXWKRDABVCKZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-2-12-19(17,18)16-11-7-8-14(13-16)15-9-5-3-4-6-10-15/h14H,2-13H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane?
1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane has a molecular weight of 288.46 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane is sourced from PubChem (CID 95342967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).