5-benzylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine

C22H31N3O2S — CID 45270326

IUPAC5-benzylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
SMILESCC(C)(C)Cc1nc2c(n1CC1CC1)CCN(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C22H31N3O2S/c1-22(2,3)13-21-23-19-15-24(12-11-20(19)25(21)14-17-9-10-17)28(26,27)16-18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3
InChIKeyHCWWAAMQYOFKCS-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.77
Rot. Bonds6

About 5-benzylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine

5-benzylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine (PubChem CID 45270326) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 5-benzylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name5-benzylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
PubChem CID45270326
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name5-benzylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
SMILESCC(C)(C)Cc1nc2c(n1CC1CC1)CCN(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C22H31N3O2S/c1-22(2,3)13-21-23-19-15-24(12-11-20(19)25(21)14-17-9-10-17)28(26,27)16-18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3
InChIKeyHCWWAAMQYOFKCS-UHFFFAOYSA-N
XLogP3.77
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-benzylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine 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 5-benzylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine?
The IUPAC name of 5-benzylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine (CID 45270326) is 5-benzylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine.
What is the SMILES notation for 5-benzylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine?
The canonical SMILES for 5-benzylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine is CC(C)(C)Cc1nc2c(n1CC1CC1)CCN(S(=O)(=O)Cc1ccccc1)C2.
What is the InChIKey of 5-benzylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine?
The InChIKey is HCWWAAMQYOFKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-22(2,3)13-21-23-19-15-24(12-11-20(19)25(21)14-17-9-10-17)28(26,27)16-18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3.
What are the key properties of 5-benzylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine?
5-benzylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine has a molecular weight of 401.58 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfonyl-1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 45270326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).