[4-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]phenyl] sulfamate

C21H16N4O3S — CID 118211324

IUPAC[4-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]phenyl] sulfamate
SMILESN#Cc1ccc(Cn2cnc3ccccc32)cc1-c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C21H16N4O3S/c22-12-17-6-5-15(13-25-14-24-20-3-1-2-4-21(20)25)11-19(17)16-7-9-18(10-8-16)28-29(23,26)27/h1-11,14H,13H2,(H2,23,26,27)
InChIKeyNBAXYHPCWOKOIG-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.21
Rot. Bonds5

About [4-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]phenyl] sulfamate

[4-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]phenyl] sulfamate (PubChem CID 118211324) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is [4-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]phenyl] sulfamate
PubChem CID118211324
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name[4-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]phenyl] sulfamate
SMILESN#Cc1ccc(Cn2cnc3ccccc32)cc1-c1ccc(OS(N)(=O)=O)cc1
InChIInChI=1S/C21H16N4O3S/c22-12-17-6-5-15(13-25-14-24-20-3-1-2-4-21(20)25)11-19(17)16-7-9-18(10-8-16)28-29(23,26)27/h1-11,14H,13H2,(H2,23,26,27)
InChIKeyNBAXYHPCWOKOIG-UHFFFAOYSA-N
XLogP3.21
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]phenyl] sulfamate?
The IUPAC name of [4-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]phenyl] sulfamate (CID 118211324) is [4-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]phenyl] sulfamate.
What is the SMILES notation for [4-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]phenyl] sulfamate?
The canonical SMILES for [4-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]phenyl] sulfamate is N#Cc1ccc(Cn2cnc3ccccc32)cc1-c1ccc(OS(N)(=O)=O)cc1.
What is the InChIKey of [4-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]phenyl] sulfamate?
The InChIKey is NBAXYHPCWOKOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c22-12-17-6-5-15(13-25-14-24-20-3-1-2-4-21(20)25)11-19(17)16-7-9-18(10-8-16)28-29(23,26)27/h1-11,14H,13H2,(H2,23,26,27).
What are the key properties of [4-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]phenyl] sulfamate?
[4-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]phenyl] sulfamate has a molecular weight of 404.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]phenyl] sulfamate is sourced from PubChem (CID 118211324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).