[1-(oxolan-2-ylmethylsulfonyl)azepan-2-yl]methanamine

C12H24N2O3S — CID 116640178

IUPAC[1-(oxolan-2-ylmethylsulfonyl)azepan-2-yl]methanamine
SMILESNCC1CCCCCN1S(=O)(=O)CC1CCCO1
InChIInChI=1S/C12H24N2O3S/c13-9-11-5-2-1-3-7-14(11)18(15,16)10-12-6-4-8-17-12/h11-12H,1-10,13H2
InChIKeySWNITFJNMCVPIH-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.70
Rot. Bonds4

About [1-(oxolan-2-ylmethylsulfonyl)azepan-2-yl]methanamine

[1-(oxolan-2-ylmethylsulfonyl)azepan-2-yl]methanamine (PubChem CID 116640178) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is [1-(oxolan-2-ylmethylsulfonyl)azepan-2-yl]methanamine.

Molecular Properties

Compound Name[1-(oxolan-2-ylmethylsulfonyl)azepan-2-yl]methanamine
PubChem CID116640178
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name[1-(oxolan-2-ylmethylsulfonyl)azepan-2-yl]methanamine
SMILESNCC1CCCCCN1S(=O)(=O)CC1CCCO1
InChIInChI=1S/C12H24N2O3S/c13-9-11-5-2-1-3-7-14(11)18(15,16)10-12-6-4-8-17-12/h11-12H,1-10,13H2
InChIKeySWNITFJNMCVPIH-UHFFFAOYSA-N
XLogP0.70
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(oxolan-2-ylmethylsulfonyl)azepan-2-yl]methanamine?
The IUPAC name of [1-(oxolan-2-ylmethylsulfonyl)azepan-2-yl]methanamine (CID 116640178) is [1-(oxolan-2-ylmethylsulfonyl)azepan-2-yl]methanamine.
What is the SMILES notation for [1-(oxolan-2-ylmethylsulfonyl)azepan-2-yl]methanamine?
The canonical SMILES for [1-(oxolan-2-ylmethylsulfonyl)azepan-2-yl]methanamine is NCC1CCCCCN1S(=O)(=O)CC1CCCO1.
What is the InChIKey of [1-(oxolan-2-ylmethylsulfonyl)azepan-2-yl]methanamine?
The InChIKey is SWNITFJNMCVPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c13-9-11-5-2-1-3-7-14(11)18(15,16)10-12-6-4-8-17-12/h11-12H,1-10,13H2.
What are the key properties of [1-(oxolan-2-ylmethylsulfonyl)azepan-2-yl]methanamine?
[1-(oxolan-2-ylmethylsulfonyl)azepan-2-yl]methanamine has a molecular weight of 276.40 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxolan-2-ylmethylsulfonyl)azepan-2-yl]methanamine is sourced from PubChem (CID 116640178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).