1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonylazepane

C20H32N2O2S — CID 52552627

IUPAC1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonylazepane
SMILESCc1ccc(CCC2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C20H32N2O2S/c1-18-6-8-19(9-7-18)10-11-20-12-16-22(17-13-20)25(23,24)21-14-4-2-3-5-15-21/h6-9,20H,2-5,10-17H2,1H3
InChIKeyBILLUJSKYMFONJ-UHFFFAOYSA-N
MW364.56 g/mol
LogP3.76
Rot. Bonds5

About 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonylazepane

1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonylazepane (PubChem CID 52552627) has the molecular formula C20H32N2O2S and a molecular weight of 364.56 g/mol. Its IUPAC name is 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonylazepane.

Molecular Properties

Compound Name1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonylazepane
PubChem CID52552627
Molecular FormulaC20H32N2O2S
Molecular Weight364.56 g/mol
Exact Mass364.22
IUPAC Name1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonylazepane
SMILESCc1ccc(CCC2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C20H32N2O2S/c1-18-6-8-19(9-7-18)10-11-20-12-16-22(17-13-20)25(23,24)21-14-4-2-3-5-15-21/h6-9,20H,2-5,10-17H2,1H3
InChIKeyBILLUJSKYMFONJ-UHFFFAOYSA-N
XLogP3.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(4-methoxyphenyl)ethyl]-1-pyrrolidin-1-ylsulfonylpiperidine
CID 134017737
(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 46669710
1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine
CID 46087013
2-bromo-1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 107903147
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
[(1R,2S)-2-methylcyclopropyl]-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 51928091
[(1S,2S)-2-methylcyclopropyl]-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 51928092
[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119275901
4-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine
CID 46086767
1-(benzenesulfonyl)-4-[2-(4-phenylphenyl)ethyl]piperidine
CID 46086776
[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-pyrrolidin-2-ylmethanone
CID 119275906
2-[1-(azepan-1-ylsulfonyl)piperidin-4-yl]-N-methylethanamine;hydrochloride
CID 120718415

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonylazepane?
The IUPAC name of 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonylazepane (CID 52552627) is 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonylazepane.
What is the SMILES notation for 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonylazepane?
The canonical SMILES for 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonylazepane is Cc1ccc(CCC2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonylazepane?
The InChIKey is BILLUJSKYMFONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2S/c1-18-6-8-19(9-7-18)10-11-20-12-16-22(17-13-20)25(23,24)21-14-4-2-3-5-15-21/h6-9,20H,2-5,10-17H2,1H3.
What are the key properties of 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonylazepane?
1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonylazepane has a molecular weight of 364.56 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]sulfonylazepane is sourced from PubChem (CID 52552627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).