N-(1-cyanocyclooctyl)-1-methylimidazole-4-sulfonamide

C13H20N4O2S — CID 62375456

IUPACN-(1-cyanocyclooctyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2(C#N)CCCCCCC2)c1
InChIInChI=1S/C13H20N4O2S/c1-17-9-12(15-11-17)20(18,19)16-13(10-14)7-5-3-2-4-6-8-13/h9,11,16H,2-8H2,1H3
InChIKeyRTNSTWOLKWJPNA-UHFFFAOYSA-N
MW296.40 g/mol
LogP1.71
Rot. Bonds3

About N-(1-cyanocyclooctyl)-1-methylimidazole-4-sulfonamide

N-(1-cyanocyclooctyl)-1-methylimidazole-4-sulfonamide (PubChem CID 62375456) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is N-(1-cyanocyclooctyl)-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclooctyl)-1-methylimidazole-4-sulfonamide
PubChem CID62375456
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC NameN-(1-cyanocyclooctyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2(C#N)CCCCCCC2)c1
InChIInChI=1S/C13H20N4O2S/c1-17-9-12(15-11-17)20(18,19)16-13(10-14)7-5-3-2-4-6-8-13/h9,11,16H,2-8H2,1H3
InChIKeyRTNSTWOLKWJPNA-UHFFFAOYSA-N
XLogP1.71
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclooctyl)-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-(1-cyanocyclooctyl)-1-methylimidazole-4-sulfonamide (CID 62375456) is N-(1-cyanocyclooctyl)-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-(1-cyanocyclooctyl)-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-(1-cyanocyclooctyl)-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NC2(C#N)CCCCCCC2)c1.
What is the InChIKey of N-(1-cyanocyclooctyl)-1-methylimidazole-4-sulfonamide?
The InChIKey is RTNSTWOLKWJPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-17-9-12(15-11-17)20(18,19)16-13(10-14)7-5-3-2-4-6-8-13/h9,11,16H,2-8H2,1H3.
What are the key properties of N-(1-cyanocyclooctyl)-1-methylimidazole-4-sulfonamide?
N-(1-cyanocyclooctyl)-1-methylimidazole-4-sulfonamide has a molecular weight of 296.40 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclooctyl)-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 62375456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).