N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N,3-dimethyl-2H-imidazole-1-sulfonamide

C20H27F2N5O3S — CID 162582513

IUPACN-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N,3-dimethyl-2H-imidazole-1-sulfonamide
SMILESCN1C=CN(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(F)F)n3CC2CCOCC2)C1
InChIInChI=1S/C20H27F2N5O3S/c1-20(21,22)19-23-17-12-16(25(3)31(28,29)26-9-8-24(2)14-26)4-5-18(17)27(19)13-15-6-10-30-11-7-15/h4-5,8-9,12,15H,6-7,10-11,13-14H2,1-3H3
InChIKeyCPGJIBQVDAVQGZ-UHFFFAOYSA-N
MW455.53 g/mol
LogP2.93
Rot. Bonds6

About N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N,3-dimethyl-2H-imidazole-1-sulfonamide

N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N,3-dimethyl-2H-imidazole-1-sulfonamide (PubChem CID 162582513) has the molecular formula C20H27F2N5O3S and a molecular weight of 455.53 g/mol. Its IUPAC name is N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N,3-dimethyl-2H-imidazole-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N,3-dimethyl-2H-imidazole-1-sulfonamide
PubChem CID162582513
Molecular FormulaC20H27F2N5O3S
Molecular Weight455.53 g/mol
Exact Mass455.18
IUPAC NameN-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N,3-dimethyl-2H-imidazole-1-sulfonamide
SMILESCN1C=CN(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(F)F)n3CC2CCOCC2)C1
InChIInChI=1S/C20H27F2N5O3S/c1-20(21,22)19-23-17-12-16(25(3)31(28,29)26-9-8-24(2)14-26)4-5-18(17)27(19)13-15-6-10-30-11-7-15/h4-5,8-9,12,15H,6-7,10-11,13-14H2,1-3H3
InChIKeyCPGJIBQVDAVQGZ-UHFFFAOYSA-N
XLogP2.93
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11385374
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 11282152
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]azetidine-3-carboxylic acid
CID 91460805
N-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methyl-4-propanoylpiperazine-1-sulfonamide
CID 11691914
4-amino-N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide;N-[4-[[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]-3-methylbutanamide
CID 157189595
4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 58836953
[2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea
CID 90921357
N-[1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]azetidin-3-yl]propanamide
CID 11511525
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-ethylpyrazole-3-carboxamide
CID 69348187
2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid
CID 150951193
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-(2-methylbutan-2-yl)piperazine-1-carboxamide
CID 143204220
1-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]-N-cyclopropylimidazole-4-carboxamide
CID 69344338

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N,3-dimethyl-2H-imidazole-1-sulfonamide?
The IUPAC name of N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N,3-dimethyl-2H-imidazole-1-sulfonamide (CID 162582513) is N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N,3-dimethyl-2H-imidazole-1-sulfonamide.
What is the SMILES notation for N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N,3-dimethyl-2H-imidazole-1-sulfonamide?
The canonical SMILES for N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N,3-dimethyl-2H-imidazole-1-sulfonamide is CN1C=CN(S(=O)(=O)N(C)c2ccc3c(c2)nc(C(C)(F)F)n3CC2CCOCC2)C1.
What is the InChIKey of N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N,3-dimethyl-2H-imidazole-1-sulfonamide?
The InChIKey is CPGJIBQVDAVQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O3S/c1-20(21,22)19-23-17-12-16(25(3)31(28,29)26-9-8-24(2)14-26)4-5-18(17)27(19)13-15-6-10-30-11-7-15/h4-5,8-9,12,15H,6-7,10-11,13-14H2,1-3H3.
What are the key properties of N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N,3-dimethyl-2H-imidazole-1-sulfonamide?
N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N,3-dimethyl-2H-imidazole-1-sulfonamide has a molecular weight of 455.53 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N,3-dimethyl-2H-imidazole-1-sulfonamide is sourced from PubChem (CID 162582513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).