2-(4-methylpentylsulfonyl)-2-azabicyclo[2.2.1]heptane

C12H23NO2S — CID 158405522

IUPAC2-(4-methylpentylsulfonyl)-2-azabicyclo[2.2.1]heptane
SMILESCC(C)CCCS(=O)(=O)N1CC2CCC1C2
InChIInChI=1S/C12H23NO2S/c1-10(2)4-3-7-16(14,15)13-9-11-5-6-12(13)8-11/h10-12H,3-9H2,1-2H3
InChIKeyCLNVZDBSXGJBLV-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.24
Rot. Bonds5

About 2-(4-methylpentylsulfonyl)-2-azabicyclo[2.2.1]heptane

2-(4-methylpentylsulfonyl)-2-azabicyclo[2.2.1]heptane (PubChem CID 158405522) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-(4-methylpentylsulfonyl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(4-methylpentylsulfonyl)-2-azabicyclo[2.2.1]heptane
PubChem CID158405522
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-(4-methylpentylsulfonyl)-2-azabicyclo[2.2.1]heptane
SMILESCC(C)CCCS(=O)(=O)N1CC2CCC1C2
InChIInChI=1S/C12H23NO2S/c1-10(2)4-3-7-16(14,15)13-9-11-5-6-12(13)8-11/h10-12H,3-9H2,1-2H3
InChIKeyCLNVZDBSXGJBLV-UHFFFAOYSA-N
XLogP2.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentylsulfonyl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-(4-methylpentylsulfonyl)-2-azabicyclo[2.2.1]heptane (CID 158405522) is 2-(4-methylpentylsulfonyl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(4-methylpentylsulfonyl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(4-methylpentylsulfonyl)-2-azabicyclo[2.2.1]heptane is CC(C)CCCS(=O)(=O)N1CC2CCC1C2.
What is the InChIKey of 2-(4-methylpentylsulfonyl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is CLNVZDBSXGJBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-10(2)4-3-7-16(14,15)13-9-11-5-6-12(13)8-11/h10-12H,3-9H2,1-2H3.
What are the key properties of 2-(4-methylpentylsulfonyl)-2-azabicyclo[2.2.1]heptane?
2-(4-methylpentylsulfonyl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 245.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentylsulfonyl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 158405522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).