2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]butan-1-amine

C12H25N3O2S — CID 79175177

IUPAC2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]butan-1-amine
SMILESCCC(CN)S(=O)(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C12H25N3O2S/c1-3-12(8-13)18(16,17)15-7-6-10-4-5-11(9-15)14(10)2/h10-12H,3-9,13H2,1-2H3
InChIKeyITDUSLLBIRHLLO-UHFFFAOYSA-N
MW275.42 g/mol
LogP0.22
Rot. Bonds4

About 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]butan-1-amine

2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]butan-1-amine (PubChem CID 79175177) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]butan-1-amine.

Molecular Properties

Compound Name2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]butan-1-amine
PubChem CID79175177
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]butan-1-amine
SMILESCCC(CN)S(=O)(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C12H25N3O2S/c1-3-12(8-13)18(16,17)15-7-6-10-4-5-11(9-15)14(10)2/h10-12H,3-9,13H2,1-2H3
InChIKeyITDUSLLBIRHLLO-UHFFFAOYSA-N
XLogP0.22
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]butan-1-amine?
The IUPAC name of 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]butan-1-amine (CID 79175177) is 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]butan-1-amine.
What is the SMILES notation for 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]butan-1-amine?
The canonical SMILES for 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]butan-1-amine is CCC(CN)S(=O)(=O)N1CCC2CCC(C1)N2C.
What is the InChIKey of 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]butan-1-amine?
The InChIKey is ITDUSLLBIRHLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-3-12(8-13)18(16,17)15-7-6-10-4-5-11(9-15)14(10)2/h10-12H,3-9,13H2,1-2H3.
What are the key properties of 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]butan-1-amine?
2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]butan-1-amine has a molecular weight of 275.42 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)sulfonyl]butan-1-amine is sourced from PubChem (CID 79175177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).