1-methylsulfonyl-3-propan-2-ylazepane

C10H21NO2S — CID 58841037

IUPAC1-methylsulfonyl-3-propan-2-ylazepane
SMILESCC(C)C1CCCCN(S(C)(=O)=O)C1
InChIInChI=1S/C10H21NO2S/c1-9(2)10-6-4-5-7-11(8-10)14(3,12)13/h9-10H,4-8H2,1-3H3
InChIKeyIQUMGOAIIQRQQE-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.70
Rot. Bonds2

About 1-methylsulfonyl-3-propan-2-ylazepane

1-methylsulfonyl-3-propan-2-ylazepane (PubChem CID 58841037) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 1-methylsulfonyl-3-propan-2-ylazepane.

Molecular Properties

Compound Name1-methylsulfonyl-3-propan-2-ylazepane
PubChem CID58841037
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name1-methylsulfonyl-3-propan-2-ylazepane
SMILESCC(C)C1CCCCN(S(C)(=O)=O)C1
InChIInChI=1S/C10H21NO2S/c1-9(2)10-6-4-5-7-11(8-10)14(3,12)13/h9-10H,4-8H2,1-3H3
InChIKeyIQUMGOAIIQRQQE-UHFFFAOYSA-N
XLogP1.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-propan-2-ylazepane?
The IUPAC name of 1-methylsulfonyl-3-propan-2-ylazepane (CID 58841037) is 1-methylsulfonyl-3-propan-2-ylazepane.
What is the SMILES notation for 1-methylsulfonyl-3-propan-2-ylazepane?
The canonical SMILES for 1-methylsulfonyl-3-propan-2-ylazepane is CC(C)C1CCCCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-methylsulfonyl-3-propan-2-ylazepane?
The InChIKey is IQUMGOAIIQRQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-9(2)10-6-4-5-7-11(8-10)14(3,12)13/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-methylsulfonyl-3-propan-2-ylazepane?
1-methylsulfonyl-3-propan-2-ylazepane has a molecular weight of 219.35 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-propan-2-ylazepane is sourced from PubChem (CID 58841037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).