2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole

C21H28F2N4O2S — CID 162583696

IUPAC2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)N3CCC=N3)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C21H28F2N4O2S/c1-20(2,3)19-25-17-13-16(30(28,29)27-12-4-11-24-27)5-6-18(17)26(19)14-15-7-9-21(22,23)10-8-15/h5-6,11,13,15H,4,7-10,12,14H2,1-3H3
InChIKeyOMZWXOWLWBICPO-UHFFFAOYSA-N
MW438.54 g/mol
LogP4.54
Rot. Bonds4

About 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole

2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole (PubChem CID 162583696) has the molecular formula C21H28F2N4O2S and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole
PubChem CID162583696
Molecular FormulaC21H28F2N4O2S
Molecular Weight438.54 g/mol
Exact Mass438.19
IUPAC Name2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)N3CCC=N3)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C21H28F2N4O2S/c1-20(2,3)19-25-17-13-16(30(28,29)27-12-4-11-24-27)5-6-18(17)26(19)14-15-7-9-21(22,23)10-8-15/h5-6,11,13,15H,4,7-10,12,14H2,1-3H3
InChIKeyOMZWXOWLWBICPO-UHFFFAOYSA-N
XLogP4.54
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 67094319
4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide
CID 71164468
(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide
CID 23659129
(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylpiperidine-3-carboxamide;(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpiperidine-3-carboxylic acid
CID 162060534
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide
CID 158413682
3-amino-2-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyliminomethyl]prop-2-enoic acid
CID 146951315
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-(cyclopropylmethyl)pyrazole-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrazole-4-carboxylic acid
CID 158115430
N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid
CID 24785648
tert-butyl N-[1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylazetidin-3-yl]carbamate;2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride
CID 158845407
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-sulfonyl chloride;(2R)-4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylmorpholine-2-carboxamide;(2S)-N-cyclopropyl-4-[1-[(4,4-difluorocyclohexyl)methyl]-2-(2-methylpropan-2-yl)benzimidazol-5-yl]sulfonylmorpholine-2-carboxamide
CID 162174140
1-[4-[[2-tert-butyl-5-(1-isocyanoethylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 59192417
4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide
CID 11692587

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole?
The IUPAC name of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole (CID 162583696) is 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole.
What is the SMILES notation for 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole?
The canonical SMILES for 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole is CC(C)(C)c1nc2cc(S(=O)(=O)N3CCC=N3)ccc2n1CC1CCC(F)(F)CC1.
What is the InChIKey of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole?
The InChIKey is OMZWXOWLWBICPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O2S/c1-20(2,3)19-25-17-13-16(30(28,29)27-12-4-11-24-27)5-6-18(17)26(19)14-15-7-9-21(22,23)10-8-15/h5-6,11,13,15H,4,7-10,12,14H2,1-3H3.
What are the key properties of 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole?
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole has a molecular weight of 438.54 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole is sourced from PubChem (CID 162583696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).