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

C21H29N3O2S — CID 45272871

IUPAC5-benzylsulfonyl-2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
SMILESCC(C)(C)c1nc2c(n1CC1CC1)CCN(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C21H29N3O2S/c1-21(2,3)20-22-18-14-23(12-11-19(18)24(20)13-16-9-10-16)27(25,26)15-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3
InChIKeyBBEXYVAMUCGJGZ-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.48
Rot. Bonds5

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

5-benzylsulfonyl-2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine (PubChem CID 45272871) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 5-benzylsulfonyl-2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name5-benzylsulfonyl-2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
PubChem CID45272871
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name5-benzylsulfonyl-2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine
SMILESCC(C)(C)c1nc2c(n1CC1CC1)CCN(S(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C21H29N3O2S/c1-21(2,3)20-22-18-14-23(12-11-19(18)24(20)13-16-9-10-16)27(25,26)15-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3
InChIKeyBBEXYVAMUCGJGZ-UHFFFAOYSA-N
XLogP3.48
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfonyl-2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine?
The IUPAC name of 5-benzylsulfonyl-2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine (CID 45272871) is 5-benzylsulfonyl-2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine.
What is the SMILES notation for 5-benzylsulfonyl-2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine?
The canonical SMILES for 5-benzylsulfonyl-2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine is CC(C)(C)c1nc2c(n1CC1CC1)CCN(S(=O)(=O)Cc1ccccc1)C2.
What is the InChIKey of 5-benzylsulfonyl-2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine?
The InChIKey is BBEXYVAMUCGJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-21(2,3)20-22-18-14-23(12-11-19(18)24(20)13-16-9-10-16)27(25,26)15-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3.
What are the key properties of 5-benzylsulfonyl-2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine?
5-benzylsulfonyl-2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine has a molecular weight of 387.55 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfonyl-2-tert-butyl-1-(cyclopropylmethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine is sourced from PubChem (CID 45272871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).