1-methylsulfonyl-N-propan-2-ylazepan-3-amine

C10H22N2O2S — CID 121357682

IUPAC1-methylsulfonyl-N-propan-2-ylazepan-3-amine
SMILESCC(C)NC1CCCCN(S(C)(=O)=O)C1
InChIInChI=1S/C10H22N2O2S/c1-9(2)11-10-6-4-5-7-12(8-10)15(3,13)14/h9-11H,4-8H2,1-3H3
InChIKeyCAAMJGQCNMWSER-UHFFFAOYSA-N
MW234.36 g/mol
LogP0.80
Rot. Bonds3

About 1-methylsulfonyl-N-propan-2-ylazepan-3-amine

1-methylsulfonyl-N-propan-2-ylazepan-3-amine (PubChem CID 121357682) has the molecular formula C10H22N2O2S and a molecular weight of 234.36 g/mol. Its IUPAC name is 1-methylsulfonyl-N-propan-2-ylazepan-3-amine.

Molecular Properties

Compound Name1-methylsulfonyl-N-propan-2-ylazepan-3-amine
PubChem CID121357682
Molecular FormulaC10H22N2O2S
Molecular Weight234.36 g/mol
Exact Mass234.14
IUPAC Name1-methylsulfonyl-N-propan-2-ylazepan-3-amine
SMILESCC(C)NC1CCCCN(S(C)(=O)=O)C1
InChIInChI=1S/C10H22N2O2S/c1-9(2)11-10-6-4-5-7-12(8-10)15(3,13)14/h9-11H,4-8H2,1-3H3
InChIKeyCAAMJGQCNMWSER-UHFFFAOYSA-N
XLogP0.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-propan-2-ylazepan-3-amine?
The IUPAC name of 1-methylsulfonyl-N-propan-2-ylazepan-3-amine (CID 121357682) is 1-methylsulfonyl-N-propan-2-ylazepan-3-amine.
What is the SMILES notation for 1-methylsulfonyl-N-propan-2-ylazepan-3-amine?
The canonical SMILES for 1-methylsulfonyl-N-propan-2-ylazepan-3-amine is CC(C)NC1CCCCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-methylsulfonyl-N-propan-2-ylazepan-3-amine?
The InChIKey is CAAMJGQCNMWSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O2S/c1-9(2)11-10-6-4-5-7-12(8-10)15(3,13)14/h9-11H,4-8H2,1-3H3.
What are the key properties of 1-methylsulfonyl-N-propan-2-ylazepan-3-amine?
1-methylsulfonyl-N-propan-2-ylazepan-3-amine has a molecular weight of 234.36 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-propan-2-ylazepan-3-amine is sourced from PubChem (CID 121357682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).