[2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea

C22H24F3N5O4S — CID 90921357

IUPAC[2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea
SMILESCN(c1ccc2c(c1)nc(C(F)(F)F)n2CC1CCOCC1)S(=O)(=O)c1ccccc1NC(N)=O
InChIInChI=1S/C22H24F3N5O4S/c1-29(35(32,33)19-5-3-2-4-16(19)28-21(26)31)15-6-7-18-17(12-15)27-20(22(23,24)25)30(18)13-14-8-10-34-11-9-14/h2-7,12,14H,8-11,13H2,1H3,(H3,26,28,31)
InChIKeyGMXFORXSJUPHMF-UHFFFAOYSA-N
MW511.53 g/mol
LogP3.80
Rot. Bonds6

About [2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea

[2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea (PubChem CID 90921357) has the molecular formula C22H24F3N5O4S and a molecular weight of 511.53 g/mol. Its IUPAC name is [2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea.

Molecular Properties

Compound Name[2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea
PubChem CID90921357
Molecular FormulaC22H24F3N5O4S
Molecular Weight511.53 g/mol
Exact Mass511.15
IUPAC Name[2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea
SMILESCN(c1ccc2c(c1)nc(C(F)(F)F)n2CC1CCOCC1)S(=O)(=O)c1ccccc1NC(N)=O
InChIInChI=1S/C22H24F3N5O4S/c1-29(35(32,33)19-5-3-2-4-16(19)28-21(26)31)15-6-7-18-17(12-15)27-20(22(23,24)25)30(18)13-14-8-10-34-11-9-14/h2-7,12,14H,8-11,13H2,1H3,(H3,26,28,31)
InChIKeyGMXFORXSJUPHMF-UHFFFAOYSA-N
XLogP3.80
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
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
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]amino]oxy-2-oxoethanesulfonic acid
CID 150951193
N-[3-hydroxy-4-[[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide
CID 11478105
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
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
N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
CID 143021897
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]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

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea?
The IUPAC name of [2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea (CID 90921357) is [2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea.
What is the SMILES notation for [2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea?
The canonical SMILES for [2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea is CN(c1ccc2c(c1)nc(C(F)(F)F)n2CC1CCOCC1)S(=O)(=O)c1ccccc1NC(N)=O.
What is the InChIKey of [2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea?
The InChIKey is GMXFORXSJUPHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O4S/c1-29(35(32,33)19-5-3-2-4-16(19)28-21(26)31)15-6-7-18-17(12-15)27-20(22(23,24)25)30(18)13-14-8-10-34-11-9-14/h2-7,12,14H,8-11,13H2,1H3,(H3,26,28,31).
What are the key properties of [2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea?
[2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea has a molecular weight of 511.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]phenyl]urea is sourced from PubChem (CID 90921357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).