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

C19H27F2N3O2S — CID 57441073

IUPACN-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]methanesulfonamide
SMILESCC(C)(C)c1nc2cc(NS(C)(=O)=O)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C19H27F2N3O2S/c1-18(2,3)17-22-15-11-14(23-27(4,25)26)5-6-16(15)24(17)12-13-7-9-19(20,21)10-8-13/h5-6,11,13,23H,7-10,12H2,1-4H3
InChIKeyAQFUOGOTSXTUFN-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.53
Rot. Bonds4

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

N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]methanesulfonamide (PubChem CID 57441073) has the molecular formula C19H27F2N3O2S and a molecular weight of 399.51 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]methanesulfonamide
PubChem CID57441073
Molecular FormulaC19H27F2N3O2S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC NameN-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]methanesulfonamide
SMILESCC(C)(C)c1nc2cc(NS(C)(=O)=O)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C19H27F2N3O2S/c1-18(2,3)17-22-15-11-14(23-27(4,25)26)5-6-16(15)24(17)12-13-7-9-19(20,21)10-8-13/h5-6,11,13,23H,7-10,12H2,1-4H3
InChIKeyAQFUOGOTSXTUFN-UHFFFAOYSA-N
XLogP4.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]methanesulfonamide?
The IUPAC name of N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]methanesulfonamide (CID 57441073) is N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]methanesulfonamide.
What is the SMILES notation for N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]methanesulfonamide?
The canonical SMILES for N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]methanesulfonamide is CC(C)(C)c1nc2cc(NS(C)(=O)=O)ccc2n1CC1CCC(F)(F)CC1.
What is the InChIKey of N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]methanesulfonamide?
The InChIKey is AQFUOGOTSXTUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O2S/c1-18(2,3)17-22-15-11-14(23-27(4,25)26)5-6-16(15)24(17)12-13-7-9-19(20,21)10-8-13/h5-6,11,13,23H,7-10,12H2,1-4H3.
What are the key properties of N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]methanesulfonamide?
N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]methanesulfonamide has a molecular weight of 399.51 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]methanesulfonamide is sourced from PubChem (CID 57441073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).