N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,3-dimethyl-1H-imidazol-3-ium-2-sulfonamide;trifluoromethanesulfonate

C24H32F5N5O5S2 — CID 87597023

IUPACN-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,3-dimethyl-1H-imidazol-3-ium-2-sulfonamide;trifluoromethanesulfonate
SMILESCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1)S(=O)(=O)c1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H31F2N5O2S.CHF3O3S/c1-22(2,3)20-27-18-14-17(29(5)33(31,32)21-26-12-13-28(21)4)6-7-19(18)30(20)15-16-8-10-23(24,25)11-9-16;2-1(3,4)8(5,6)7/h6-7,12-14,16H,8-11,15H2,1-5H3;(H,5,6,7)
InChIKeyGODCICQYNBOSRE-UHFFFAOYSA-N
MW629.67 g/mol
LogP4.19
Rot. Bonds5

About N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,3-dimethyl-1H-imidazol-3-ium-2-sulfonamide;trifluoromethanesulfonate

N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,3-dimethyl-1H-imidazol-3-ium-2-sulfonamide;trifluoromethanesulfonate (PubChem CID 87597023) has the molecular formula C24H32F5N5O5S2 and a molecular weight of 629.67 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,3-dimethyl-1H-imidazol-3-ium-2-sulfonamide;trifluoromethanesulfonate.

Molecular Properties

Compound NameN-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,3-dimethyl-1H-imidazol-3-ium-2-sulfonamide;trifluoromethanesulfonate
PubChem CID87597023
Molecular FormulaC24H32F5N5O5S2
Molecular Weight629.67 g/mol
Exact Mass629.18
IUPAC NameN-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,3-dimethyl-1H-imidazol-3-ium-2-sulfonamide;trifluoromethanesulfonate
SMILESCN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1)S(=O)(=O)c1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H31F2N5O2S.CHF3O3S/c1-22(2,3)20-27-18-14-17(29(5)33(31,32)21-26-12-13-28(21)4)6-7-19(18)30(20)15-16-8-10-23(24,25)11-9-16;2-1(3,4)8(5,6)7/h6-7,12-14,16H,8-11,15H2,1-5H3;(H,5,6,7)
InChIKeyGODCICQYNBOSRE-UHFFFAOYSA-N
XLogP4.19
TPSA132.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.67
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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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]-N,3-dimethyl-1H-imidazol-3-ium-2-sulfonamide;trifluoromethanesulfonate?
The IUPAC name of N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,3-dimethyl-1H-imidazol-3-ium-2-sulfonamide;trifluoromethanesulfonate (CID 87597023) is N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,3-dimethyl-1H-imidazol-3-ium-2-sulfonamide;trifluoromethanesulfonate.
What is the SMILES notation for N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,3-dimethyl-1H-imidazol-3-ium-2-sulfonamide;trifluoromethanesulfonate?
The canonical SMILES for N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,3-dimethyl-1H-imidazol-3-ium-2-sulfonamide;trifluoromethanesulfonate is CN(c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1)S(=O)(=O)c1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,3-dimethyl-1H-imidazol-3-ium-2-sulfonamide;trifluoromethanesulfonate?
The InChIKey is GODCICQYNBOSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N5O2S.CHF3O3S/c1-22(2,3)20-27-18-14-17(29(5)33(31,32)21-26-12-13-28(21)4)6-7-19(18)30(20)15-16-8-10-23(24,25)11-9-16;2-1(3,4)8(5,6)7/h6-7,12-14,16H,8-11,15H2,1-5H3;(H,5,6,7).
What are the key properties of N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,3-dimethyl-1H-imidazol-3-ium-2-sulfonamide;trifluoromethanesulfonate?
N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,3-dimethyl-1H-imidazol-3-ium-2-sulfonamide;trifluoromethanesulfonate has a molecular weight of 629.67 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-N,3-dimethyl-1H-imidazol-3-ium-2-sulfonamide;trifluoromethanesulfonate is sourced from PubChem (CID 87597023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).