[6-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]-3-pyridinyl] sulfamate

C20H15N5O3S — CID 140761632

IUPAC[6-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]-3-pyridinyl] sulfamate
SMILESN#Cc1ccc(Cn2cnc3ccccc32)cc1-c1ccc(OS(N)(=O)=O)cn1
InChIInChI=1S/C20H15N5O3S/c21-10-15-6-5-14(12-25-13-24-19-3-1-2-4-20(19)25)9-17(15)18-8-7-16(11-23-18)28-29(22,26)27/h1-9,11,13H,12H2,(H2,22,26,27)
InChIKeyIONIGQGVZIUFTQ-UHFFFAOYSA-N
MW405.44 g/mol
LogP2.60
Rot. Bonds5

About [6-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]-3-pyridinyl] sulfamate

[6-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]-3-pyridinyl] sulfamate (PubChem CID 140761632) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is [6-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]-3-pyridinyl] sulfamate.

Molecular Properties

Compound Name[6-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]-3-pyridinyl] sulfamate
PubChem CID140761632
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC Name[6-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]-3-pyridinyl] sulfamate
SMILESN#Cc1ccc(Cn2cnc3ccccc32)cc1-c1ccc(OS(N)(=O)=O)cn1
InChIInChI=1S/C20H15N5O3S/c21-10-15-6-5-14(12-25-13-24-19-3-1-2-4-20(19)25)9-17(15)18-8-7-16(11-23-18)28-29(22,26)27/h1-9,11,13H,12H2,(H2,22,26,27)
InChIKeyIONIGQGVZIUFTQ-UHFFFAOYSA-N
XLogP2.60
TPSA123.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-Phenylpyrido[1,2-a]benzimidazol-4-ol
CID 384461
2-(4-Methylphenyl)pyrido[1,2-a]benzimidazol-4-ol
CID 384462
[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-[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
4-Hydroxy-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline-7-carbonitrile
CID 154690999
5-Benzylpyrido[1,2-a]benzimidazol-5-ium-4-olate
CID 139225583
4-[5-[3-Fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-methoxyimidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 144996796
3-Fluoro-4-[8-methoxy-5-(4-methylphenyl)imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 144996891
2-Fluoro-4-[8-methoxy-5-(4-methylphenyl)imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 144996961

Frequently Asked Questions

What is the IUPAC name of [6-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]-3-pyridinyl] sulfamate?
The IUPAC name of [6-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]-3-pyridinyl] sulfamate (CID 140761632) is [6-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]-3-pyridinyl] sulfamate.
What is the SMILES notation for [6-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]-3-pyridinyl] sulfamate?
The canonical SMILES for [6-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]-3-pyridinyl] sulfamate is N#Cc1ccc(Cn2cnc3ccccc32)cc1-c1ccc(OS(N)(=O)=O)cn1.
What is the InChIKey of [6-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]-3-pyridinyl] sulfamate?
The InChIKey is IONIGQGVZIUFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S/c21-10-15-6-5-14(12-25-13-24-19-3-1-2-4-20(19)25)9-17(15)18-8-7-16(11-23-18)28-29(22,26)27/h1-9,11,13H,12H2,(H2,22,26,27).
What are the key properties of [6-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]-3-pyridinyl] sulfamate?
[6-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]-3-pyridinyl] sulfamate has a molecular weight of 405.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-(benzimidazol-1-ylmethyl)-2-cyanophenyl]-3-pyridinyl] sulfamate is sourced from PubChem (CID 140761632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).