1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azepane

C18H28N2O2S — CID 660376

IUPAC1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azepane
SMILESCc1ccc(S(=O)(=O)N2CCC(N3CCCCCC3)CC2)cc1
InChIInChI=1S/C18H28N2O2S/c1-16-6-8-18(9-7-16)23(21,22)20-14-10-17(11-15-20)19-12-4-2-3-5-13-19/h6-9,17H,2-5,10-15H2,1H3
InChIKeyBIVZYJAPZONUDV-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.02
Rot. Bonds3

About 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azepane

1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azepane (PubChem CID 660376) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azepane.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azepane
PubChem CID660376
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azepane
SMILESCc1ccc(S(=O)(=O)N2CCC(N3CCCCCC3)CC2)cc1
InChIInChI=1S/C18H28N2O2S/c1-16-6-8-18(9-7-16)23(21,22)20-14-10-17(11-15-20)19-12-4-2-3-5-13-19/h6-9,17H,2-5,10-15H2,1H3
InChIKeyBIVZYJAPZONUDV-UHFFFAOYSA-N
XLogP3.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 613677
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CID 2842402
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CID 2911561
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CID 208847
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CID 2354155
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CID 46880402
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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azepane?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azepane (CID 660376) is 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azepane.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azepane?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azepane is Cc1ccc(S(=O)(=O)N2CCC(N3CCCCCC3)CC2)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azepane?
The InChIKey is BIVZYJAPZONUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-16-6-8-18(9-7-16)23(21,22)20-14-10-17(11-15-20)19-12-4-2-3-5-13-19/h6-9,17H,2-5,10-15H2,1H3.
What are the key properties of 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azepane?
1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azepane has a molecular weight of 336.50 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azepane is sourced from PubChem (CID 660376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).