1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane

C21H34N2O2S — CID 55922029

IUPAC1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane
SMILESO=S(=O)(CCCN1CCC(CN2CCCCCC2)CC1)c1ccccc1
InChIInChI=1S/C21H34N2O2S/c24-26(25,21-9-4-3-5-10-21)18-8-15-22-16-11-20(12-17-22)19-23-13-6-1-2-7-14-23/h3-5,9-10,20H,1-2,6-8,11-19H2
InChIKeyDCKKGWHUNUISGF-UHFFFAOYSA-N
MW378.58 g/mol
LogP3.44
Rot. Bonds7

About 1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane

1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane (PubChem CID 55922029) has the molecular formula C21H34N2O2S and a molecular weight of 378.58 g/mol. Its IUPAC name is 1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane.

Molecular Properties

Compound Name1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane
PubChem CID55922029
Molecular FormulaC21H34N2O2S
Molecular Weight378.58 g/mol
Exact Mass378.23
IUPAC Name1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane
SMILESO=S(=O)(CCCN1CCC(CN2CCCCCC2)CC1)c1ccccc1
InChIInChI=1S/C21H34N2O2S/c24-26(25,21-9-4-3-5-10-21)18-8-15-22-16-11-20(12-17-22)19-23-13-6-1-2-7-14-23/h3-5,9-10,20H,1-2,6-8,11-19H2
InChIKeyDCKKGWHUNUISGF-UHFFFAOYSA-N
XLogP3.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(benzenesulfonyl)ethyl]pyrrolidine;hydrochloride
CID 117068077
4-[3-(benzenesulfonyl)propyl]morpholine;hydrochloride
CID 3029441
1-[2-(benzenesulfonyl)ethyl]piperidine-4-carboxamide
CID 2821924
[(2R)-2-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]azepan-1-yl]-cyclopropylmethanone
CID 95327845
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386676
(3S)-1-[1-[2-(benzenesulfonyl)ethyl]piperidin-4-yl]piperidine-3-carboxylic acid
CID 125445600
(2S)-1-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 141334069
4-benzyl-1-(cyclopentylmethyl)piperidine
CID 82089376
N-cyclohexyl-1-[3-(4-fluorophenyl)sulfonylpropyl]piperidine-4-carboxamide
CID 51127471
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine
CID 111325516
N-[2-(benzenesulfonyl)ethyl]-2-piperidin-1-ylethanamine;(Z)-but-2-enedioic acid
CID 70360543
[4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate
CID 57230853

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane?
The IUPAC name of 1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane (CID 55922029) is 1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane.
What is the SMILES notation for 1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane?
The canonical SMILES for 1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane is O=S(=O)(CCCN1CCC(CN2CCCCCC2)CC1)c1ccccc1.
What is the InChIKey of 1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane?
The InChIKey is DCKKGWHUNUISGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2S/c24-26(25,21-9-4-3-5-10-21)18-8-15-22-16-11-20(12-17-22)19-23-13-6-1-2-7-14-23/h3-5,9-10,20H,1-2,6-8,11-19H2.
What are the key properties of 1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane?
1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane has a molecular weight of 378.58 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane is sourced from PubChem (CID 55922029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).