3-methyl-5-(2-methylpropylsulfonyl)-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine

C13H22N2O2S — CID 118491650

IUPAC3-methyl-5-(2-methylpropylsulfonyl)-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine
SMILESCc1c[nH]c2c1CN(S(=O)(=O)CC(C)C)CCC2
InChIInChI=1S/C13H22N2O2S/c1-10(2)9-18(16,17)15-6-4-5-13-12(8-15)11(3)7-14-13/h7,10,14H,4-6,8-9H2,1-3H3
InChIKeyJNPQVHJTNWQXIW-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.06
Rot. Bonds3

About 3-methyl-5-(2-methylpropylsulfonyl)-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine

3-methyl-5-(2-methylpropylsulfonyl)-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine (PubChem CID 118491650) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-methyl-5-(2-methylpropylsulfonyl)-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine.

Molecular Properties

Compound Name3-methyl-5-(2-methylpropylsulfonyl)-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine
PubChem CID118491650
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name3-methyl-5-(2-methylpropylsulfonyl)-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine
SMILESCc1c[nH]c2c1CN(S(=O)(=O)CC(C)C)CCC2
InChIInChI=1S/C13H22N2O2S/c1-10(2)9-18(16,17)15-6-4-5-13-12(8-15)11(3)7-14-13/h7,10,14H,4-6,8-9H2,1-3H3
InChIKeyJNPQVHJTNWQXIW-UHFFFAOYSA-N
XLogP2.06
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(2-methylpropylsulfonyl)-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine?
The IUPAC name of 3-methyl-5-(2-methylpropylsulfonyl)-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine (CID 118491650) is 3-methyl-5-(2-methylpropylsulfonyl)-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine.
What is the SMILES notation for 3-methyl-5-(2-methylpropylsulfonyl)-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine?
The canonical SMILES for 3-methyl-5-(2-methylpropylsulfonyl)-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine is Cc1c[nH]c2c1CN(S(=O)(=O)CC(C)C)CCC2.
What is the InChIKey of 3-methyl-5-(2-methylpropylsulfonyl)-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine?
The InChIKey is JNPQVHJTNWQXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-10(2)9-18(16,17)15-6-4-5-13-12(8-15)11(3)7-14-13/h7,10,14H,4-6,8-9H2,1-3H3.
What are the key properties of 3-methyl-5-(2-methylpropylsulfonyl)-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine?
3-methyl-5-(2-methylpropylsulfonyl)-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine has a molecular weight of 270.40 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(2-methylpropylsulfonyl)-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine is sourced from PubChem (CID 118491650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).