N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid

C20H31F2N3O6S2 — CID 24785648

IUPACN-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid
SMILESCCS(=O)(=O)Nc1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1.O=S(=O)(O)O
InChIInChI=1S/C20H29F2N3O2S.H2O4S/c1-5-28(26,27)24-15-6-7-17-16(12-15)23-18(19(2,3)4)25(17)13-14-8-10-20(21,22)11-9-14;1-5(2,3)4/h6-7,12,14,24H,5,8-11,13H2,1-4H3;(H2,1,2,3,4)
InChIKeyRGRDEHOLGWALOQ-UHFFFAOYSA-N
MW511.61 g/mol
LogP4.27
Rot. Bonds5

About N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid

N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid (PubChem CID 24785648) has the molecular formula C20H31F2N3O6S2 and a molecular weight of 511.61 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid.

Molecular Properties

Compound NameN-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid
PubChem CID24785648
Molecular FormulaC20H31F2N3O6S2
Molecular Weight511.61 g/mol
Exact Mass511.16
IUPAC NameN-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid
SMILESCCS(=O)(=O)Nc1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1.O=S(=O)(O)O
InChIInChI=1S/C20H29F2N3O2S.H2O4S/c1-5-28(26,27)24-15-6-7-17-16(12-15)23-18(19(2,3)4)25(17)13-14-8-10-20(21,22)11-9-14;1-5(2,3)4/h6-7,12,14,24H,5,8-11,13H2,1-4H3;(H2,1,2,3,4)
InChIKeyRGRDEHOLGWALOQ-UHFFFAOYSA-N
XLogP4.27
TPSA138.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]benzenesulfonamide
CID 11166194
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole
CID 162583696
[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone
CID 163923547
(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 67094319
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
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylazetidin-3-ol
CID 143562116
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol
CID 143562021
3-amino-2-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyliminomethyl]prop-2-enoic acid
CID 146951315
4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide
CID 71164468
4-[[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-methylsulfamoyl]-N-(2-hydroxyethyl)benzamide
CID 11692587
(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide
CID 23659129
[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 24872347

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid?
The IUPAC name of N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid (CID 24785648) is N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid.
What is the SMILES notation for N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid?
The canonical SMILES for N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid is CCS(=O)(=O)Nc1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1.O=S(=O)(O)O.
What is the InChIKey of N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid?
The InChIKey is RGRDEHOLGWALOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N3O2S.H2O4S/c1-5-28(26,27)24-15-6-7-17-16(12-15)23-18(19(2,3)4)25(17)13-14-8-10-20(21,22)11-9-14;1-5(2,3)4/h6-7,12,14,24H,5,8-11,13H2,1-4H3;(H2,1,2,3,4).
What are the key properties of N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid?
N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid has a molecular weight of 511.61 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid is sourced from PubChem (CID 24785648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).