2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid

C17H20F3N3O6S — CID 150951193

IUPAC2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid
SMILESCN(OC(=O)CS(=O)(=O)O)c1ccc2c(c1)nc(C(F)(F)F)n2CC1CCOCC1
InChIInChI=1S/C17H20F3N3O6S/c1-22(29-15(24)10-30(25,26)27)12-2-3-14-13(8-12)21-16(17(18,19)20)23(14)9-11-4-6-28-7-5-11/h2-3,8,11H,4-7,9-10H2,1H3,(H,25,26,27)
InChIKeyLKDCPDIGSWICBS-UHFFFAOYSA-N
MW451.42 g/mol
LogP2.26
Rot. Bonds6

About 2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid

2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid (PubChem CID 150951193) has the molecular formula C17H20F3N3O6S and a molecular weight of 451.42 g/mol. Its IUPAC name is 2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid
PubChem CID150951193
Molecular FormulaC17H20F3N3O6S
Molecular Weight451.42 g/mol
Exact Mass451.10
IUPAC Name2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid
SMILESCN(OC(=O)CS(=O)(=O)O)c1ccc2c(c1)nc(C(F)(F)F)n2CC1CCOCC1
InChIInChI=1S/C17H20F3N3O6S/c1-22(29-15(24)10-30(25,26)27)12-2-3-14-13(8-12)21-16(17(18,19)20)23(14)9-11-4-6-28-7-5-11/h2-3,8,11H,4-7,9-10H2,1H3,(H,25,26,27)
InChIKeyLKDCPDIGSWICBS-UHFFFAOYSA-N
XLogP2.26
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide
CID 159468711
N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
CID 143021897
[2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea
CID 90921357
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]-4-(hydroxymethyl)-N-methylbenzenesulfinamide
CID 143203873
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
N-[2-(1,1-difluoroethyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N,3-dimethyl-2H-imidazole-1-sulfonamide
CID 162582513
N-[3-hydroxy-4-[[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide
CID 11478105
4-amino-N-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-N-methylbenzenesulfonamide
CID 58836953
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

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid?
The IUPAC name of 2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid (CID 150951193) is 2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid is CN(OC(=O)CS(=O)(=O)O)c1ccc2c(c1)nc(C(F)(F)F)n2CC1CCOCC1.
What is the InChIKey of 2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid?
The InChIKey is LKDCPDIGSWICBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O6S/c1-22(29-15(24)10-30(25,26)27)12-2-3-14-13(8-12)21-16(17(18,19)20)23(14)9-11-4-6-28-7-5-11/h2-3,8,11H,4-7,9-10H2,1H3,(H,25,26,27).
What are the key properties of 2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid?
2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid has a molecular weight of 451.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]oxy-2-oxoethanesulfonic acid is sourced from PubChem (CID 150951193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).