[4-[2-cyano-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] sulfamate

C22H15F3N4O3S — CID 118211669

IUPAC[4-[2-cyano-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] sulfamate
SMILESN#Cc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1-c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C22H15F3N4O3S/c23-22(24,25)21-28-19-3-1-2-4-20(19)29(21)13-14-5-6-16(12-26)18(11-14)15-7-9-17(10-8-15)32-33(27,30)31/h1-11H,13H2,(H2,27,30,31)
InChIKeyFPFIIXVMVUJVET-UHFFFAOYSA-N
MW472.45 g/mol
LogP4.22
Rot. Bonds5

About [4-[2-cyano-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] sulfamate

[4-[2-cyano-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] sulfamate (PubChem CID 118211669) has the molecular formula C22H15F3N4O3S and a molecular weight of 472.45 g/mol. Its IUPAC name is [4-[2-cyano-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[2-cyano-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] sulfamate
PubChem CID118211669
Molecular FormulaC22H15F3N4O3S
Molecular Weight472.45 g/mol
Exact Mass472.08
IUPAC Name[4-[2-cyano-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] sulfamate
SMILESN#Cc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1-c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C22H15F3N4O3S/c23-22(24,25)21-28-19-3-1-2-4-20(19)29(21)13-14-5-6-16(12-26)18(11-14)15-7-9-17(10-8-15)32-33(27,30)31/h1-11H,13H2,(H2,27,30,31)
InChIKeyFPFIIXVMVUJVET-UHFFFAOYSA-N
XLogP4.22
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Hydroxy-3-[[4-[[1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]amino]piperidin-1-yl]methyl]benzonitrile
CID 178314444
4-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-3,6-dihydro-2H-pyridin-4-yl]phenol
CID 53524720
[6-[4-(1-Phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 58037848
[6-[10-[3-(1-Phenylbenzimidazol-2-yl)phenyl]anthracen-9-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 58876104
[6-[6-(1-Phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 58876231
[6-[4-(1-Cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 89063972
[4-[5-Cyano-2-[(5,6-difluorobenzimidazol-1-yl)methyl]pyrimidin-4-yl]phenyl] sulfamate
CID 118211464
[3-Cyano-4-[3-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate
CID 118211536
[4-[2-Cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate
CID 118211689
4-[5,6-Difluoro-2-(2-hydroxy-phenyl)-benzoimidazol-1-ylmethyl]-3-fluoro-benzonitrile
CID 136378498
[4-[2-Cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]-3-pyridinyl]phenyl] sulfamate
CID 140761621
2-[2-(1-methylbenzimidazol-2-yl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1H-phthalazine
CID 141435941

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] sulfamate?
The IUPAC name of [4-[2-cyano-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] sulfamate (CID 118211669) is [4-[2-cyano-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] sulfamate.
What is the SMILES notation for [4-[2-cyano-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] sulfamate?
The canonical SMILES for [4-[2-cyano-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] sulfamate is N#Cc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1-c1ccc(OS(N)(=O)=O)cc1.
What is the InChIKey of [4-[2-cyano-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] sulfamate?
The InChIKey is FPFIIXVMVUJVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O3S/c23-22(24,25)21-28-19-3-1-2-4-20(19)29(21)13-14-5-6-16(12-26)18(11-14)15-7-9-17(10-8-15)32-33(27,30)31/h1-11H,13H2,(H2,27,30,31).
What are the key properties of [4-[2-cyano-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] sulfamate?
[4-[2-cyano-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] sulfamate has a molecular weight of 472.45 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] sulfamate is sourced from PubChem (CID 118211669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).