[3-cyano-4-[3-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate

C21H14F2N4O3S — CID 118211536

IUPAC[3-cyano-4-[3-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate
SMILESN#Cc1cc(OS(N)(=O)=O)ccc1-c1cccc(Cn2cnc3cc(F)c(F)cc32)c1
InChIInChI=1S/C21H14F2N4O3S/c22-18-8-20-21(9-19(18)23)27(12-26-20)11-13-2-1-3-14(6-13)17-5-4-16(7-15(17)10-24)30-31(25,28)29/h1-9,12H,11H2,(H2,25,28,29)
InChIKeyYVZQQBMMKHPSSU-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.48
Rot. Bonds5

About [3-cyano-4-[3-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate

[3-cyano-4-[3-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate (PubChem CID 118211536) has the molecular formula C21H14F2N4O3S and a molecular weight of 440.43 g/mol. Its IUPAC name is [3-cyano-4-[3-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate.

Molecular Properties

Compound Name[3-cyano-4-[3-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate
PubChem CID118211536
Molecular FormulaC21H14F2N4O3S
Molecular Weight440.43 g/mol
Exact Mass440.08
IUPAC Name[3-cyano-4-[3-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate
SMILESN#Cc1cc(OS(N)(=O)=O)ccc1-c1cccc(Cn2cnc3cc(F)c(F)cc32)c1
InChIInChI=1S/C21H14F2N4O3S/c22-18-8-20-21(9-19(18)23)27(12-26-20)11-13-2-1-3-14(6-13)17-5-4-16(7-15(17)10-24)30-31(25,28)29/h1-9,12H,11H2,(H2,25,28,29)
InChIKeyYVZQQBMMKHPSSU-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

Analyze [3-cyano-4-[3-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[4-[2-Cyano-5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]phenyl] sulfamate
CID 118211669
[4-[2-Cyano-5-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate
CID 118211689
[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
2-Amino-4-(3-hydroxyphenyl)-1,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidine-3-carbonitrile
CID 136081815
1-(Benzimidazol-1-ylmethyl)naphthalen-2-ol
CID 85775792
5-Cyano-7-(4-hydroxyphenyl)-1-phenylbenzimidazole
CID 11266921

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-[3-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate?
The IUPAC name of [3-cyano-4-[3-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate (CID 118211536) is [3-cyano-4-[3-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate.
What is the SMILES notation for [3-cyano-4-[3-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate?
The canonical SMILES for [3-cyano-4-[3-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate is N#Cc1cc(OS(N)(=O)=O)ccc1-c1cccc(Cn2cnc3cc(F)c(F)cc32)c1.
What is the InChIKey of [3-cyano-4-[3-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate?
The InChIKey is YVZQQBMMKHPSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O3S/c22-18-8-20-21(9-19(18)23)27(12-26-20)11-13-2-1-3-14(6-13)17-5-4-16(7-15(17)10-24)30-31(25,28)29/h1-9,12H,11H2,(H2,25,28,29).
What are the key properties of [3-cyano-4-[3-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate?
[3-cyano-4-[3-[(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 [3-cyano-4-[3-[(5,6-difluorobenzimidazol-1-yl)methyl]phenyl]phenyl] sulfamate is sourced from PubChem (CID 118211536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).