4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide

C28H36F2N4O4S — CID 11692587

IUPAC4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide
SMILESCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1)S(=O)(=O)c1ccc(C(=O)NCCO)cc1
InChIInChI=1S/C28H36F2N4O4S/c1-27(2,3)26-32-23-17-21(7-10-24(23)34(26)18-19-11-13-28(29,30)14-12-19)33(4)39(37,38)22-8-5-20(6-9-22)25(36)31-15-16-35/h5-10,17,19,35H,11-16,18H2,1-4H3,(H,31,36)
InChIKeySLJFSTWPHKNSLA-UHFFFAOYSA-N
MW562.68 g/mol
LogP4.71
Rot. Bonds8

About 4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide

4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide (PubChem CID 11692587) has the molecular formula C28H36F2N4O4S and a molecular weight of 562.68 g/mol. Its IUPAC name is 4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide
PubChem CID11692587
Molecular FormulaC28H36F2N4O4S
Molecular Weight562.68 g/mol
Exact Mass562.24
IUPAC Name4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide
SMILESCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1)S(=O)(=O)c1ccc(C(=O)NCCO)cc1
InChIInChI=1S/C28H36F2N4O4S/c1-27(2,3)26-32-23-17-21(7-10-24(23)34(26)18-19-11-13-28(29,30)14-12-19)33(4)39(37,38)22-8-5-20(6-9-22)25(36)31-15-16-35/h5-10,17,19,35H,11-16,18H2,1-4H3,(H,31,36)
InChIKeySLJFSTWPHKNSLA-UHFFFAOYSA-N
XLogP4.71
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.68
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,3-dimethyl-1H-imidazol-3-ium-2-sulfonamide;trifluoromethanesulfonate
CID 87597023
N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,2-dimethyl-1λ3-ioda-2,5-diazacyclohexa-3,6-diene-5-sulfonamide
CID 162582514
4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11408421
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-(1,2-oxazolidine-2-carbonyl)benzenesulfonamide
CID 11577453
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
4-amino-N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;2-bromo-N-[4-[[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide
CID 160927804
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
2,4-dimethylpentan-2-yl N-[1-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]piperidin-4-yl]carbamate
CID 143204199
N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid
CID 24785648
4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide
CID 71164468
3-amino-2-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyliminomethyl]prop-2-enoic acid
CID 146951315
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole
CID 162583696

Frequently Asked Questions

What is the IUPAC name of 4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide (CID 11692587) is 4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide is CN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1)S(=O)(=O)c1ccc(C(=O)NCCO)cc1.
What is the InChIKey of 4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is SLJFSTWPHKNSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O4S/c1-27(2,3)26-32-23-17-21(7-10-24(23)34(26)18-19-11-13-28(29,30)14-12-19)33(4)39(37,38)22-8-5-20(6-9-22)25(36)31-15-16-35/h5-10,17,19,35H,11-16,18H2,1-4H3,(H,31,36).
What are the key properties of 4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide?
4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 562.68 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 11692587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).