[4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate

C21H14F2N4O3S — CID 118211689

IUPAC[4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate
SMILESN#Cc1ccc(Cn2cnc3cc(F)c(F)cc32)cc1-c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C21H14F2N4O3S/c22-18-8-20-21(9-19(18)23)27(12-26-20)11-13-1-2-15(10-24)17(7-13)14-3-5-16(6-4-14)30-31(25,28)29/h1-9,12H,11H2,(H2,25,28,29)
InChIKeyYIKWNYPBMVSCLR-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.48
Rot. Bonds5

About [4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate

[4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate (PubChem CID 118211689) has the molecular formula C21H14F2N4O3S and a molecular weight of 440.43 g/mol. Its IUPAC name is [4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate
PubChem CID118211689
Molecular FormulaC21H14F2N4O3S
Molecular Weight440.43 g/mol
Exact Mass440.08
IUPAC Name[4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate
SMILESN#Cc1ccc(Cn2cnc3cc(F)c(F)cc32)cc1-c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C21H14F2N4O3S/c22-18-8-20-21(9-19(18)23)27(12-26-20)11-13-1-2-15(10-24)17(7-13)14-3-5-16(6-4-14)30-31(25,28)29/h1-9,12H,11H2,(H2,25,28,29)
InChIKeyYIKWNYPBMVSCLR-UHFFFAOYSA-N
XLogP3.48
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(3-Fluorophenyl)benzimidazol-5-yl]phenol
CID 171714482
4-[1-(4-Fluorophenyl)benzimidazol-5-yl]phenol
CID 171714493
6-Fluoro-3-[3-(4-methoxyphenyl)phenyl]benzimidazole-5-carbonitrile
CID 68388777
[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-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] sulfamate
CID 118211669
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
7-(4-Hydroxyphenyl)-1-phenylbenzimidazole-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 162305506
5-(Aminomethyl)-7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazole-4-carbonitrile
CID 168825310
4-Ethenyl-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonitrile
CID 168825442

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate?
The IUPAC name of [4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate (CID 118211689) is [4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate.
What is the SMILES notation for [4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate?
The canonical SMILES for [4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate is N#Cc1ccc(Cn2cnc3cc(F)c(F)cc32)cc1-c1ccc(OS(N)(=O)=O)cc1.
What is the InChIKey of [4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate?
The InChIKey is YIKWNYPBMVSCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O3S/c22-18-8-20-21(9-19(18)23)27(12-26-20)11-13-1-2-15(10-24)17(7-13)14-3-5-16(6-4-14)30-31(25,28)29/h1-9,12H,11H2,(H2,25,28,29).
What are the key properties of [4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate?
[4-[2-cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate has a molecular weight of 440.43 g/mol, XLogP of 3.48, 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-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate is sourced from PubChem (CID 118211689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).