1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-4-(propan-2-ylsulfonylmethyl)benzimidazole;hydrochloride

C20H31ClN2O2S — CID 69423949

IUPAC1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-4-(propan-2-ylsulfonylmethyl)benzimidazole;hydrochloride
SMILESCC(C)S(=O)(=O)Cc1cccc2c1nc(CC(C)(C)C)n2CC1CC1.Cl
InChIInChI=1S/C20H30N2O2S.ClH/c1-14(2)25(23,24)13-16-7-6-8-17-19(16)21-18(11-20(3,4)5)22(17)12-15-9-10-15;/h6-8,14-15H,9-13H2,1-5H3;1H
InChIKeyHFVRPJORPQNOKW-UHFFFAOYSA-N
MW399.00 g/mol
LogP4.78
Rot. Bonds6

About 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-4-(propan-2-ylsulfonylmethyl)benzimidazole;hydrochloride

1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-4-(propan-2-ylsulfonylmethyl)benzimidazole;hydrochloride (PubChem CID 69423949) has the molecular formula C20H31ClN2O2S and a molecular weight of 399.00 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-4-(propan-2-ylsulfonylmethyl)benzimidazole;hydrochloride.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-4-(propan-2-ylsulfonylmethyl)benzimidazole;hydrochloride
PubChem CID69423949
Molecular FormulaC20H31ClN2O2S
Molecular Weight399.00 g/mol
Exact Mass398.18
IUPAC Name1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-4-(propan-2-ylsulfonylmethyl)benzimidazole;hydrochloride
SMILESCC(C)S(=O)(=O)Cc1cccc2c1nc(CC(C)(C)C)n2CC1CC1.Cl
InChIInChI=1S/C20H30N2O2S.ClH/c1-14(2)25(23,24)13-16-7-6-8-17-19(16)21-18(11-20(3,4)5)22(17)12-15-9-10-15;/h6-8,14-15H,9-13H2,1-5H3;1H
InChIKeyHFVRPJORPQNOKW-UHFFFAOYSA-N
XLogP4.78
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.00
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-4-(propan-2-ylsulfonylmethyl)benzimidazole;hydrochloride?
The IUPAC name of 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-4-(propan-2-ylsulfonylmethyl)benzimidazole;hydrochloride (CID 69423949) is 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-4-(propan-2-ylsulfonylmethyl)benzimidazole;hydrochloride.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-4-(propan-2-ylsulfonylmethyl)benzimidazole;hydrochloride?
The canonical SMILES for 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-4-(propan-2-ylsulfonylmethyl)benzimidazole;hydrochloride is CC(C)S(=O)(=O)Cc1cccc2c1nc(CC(C)(C)C)n2CC1CC1.Cl.
What is the InChIKey of 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-4-(propan-2-ylsulfonylmethyl)benzimidazole;hydrochloride?
The InChIKey is HFVRPJORPQNOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2S.ClH/c1-14(2)25(23,24)13-16-7-6-8-17-19(16)21-18(11-20(3,4)5)22(17)12-15-9-10-15;/h6-8,14-15H,9-13H2,1-5H3;1H.
What are the key properties of 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-4-(propan-2-ylsulfonylmethyl)benzimidazole;hydrochloride?
1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-4-(propan-2-ylsulfonylmethyl)benzimidazole;hydrochloride has a molecular weight of 399.00 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-4-(propan-2-ylsulfonylmethyl)benzimidazole;hydrochloride is sourced from PubChem (CID 69423949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).