N-(3-cyanopropyl)-1,2-dimethylimidazole-4-sulfonamide

C9H14N4O2S — CID 62667388

IUPACN-(3-cyanopropyl)-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)NCCCC#N)cn1C
InChIInChI=1S/C9H14N4O2S/c1-8-12-9(7-13(8)2)16(14,15)11-6-4-3-5-10/h7,11H,3-4,6H2,1-2H3
InChIKeyRHDWQKWNEOYKHT-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.31
Rot. Bonds5

About N-(3-cyanopropyl)-1,2-dimethylimidazole-4-sulfonamide

N-(3-cyanopropyl)-1,2-dimethylimidazole-4-sulfonamide (PubChem CID 62667388) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is N-(3-cyanopropyl)-1,2-dimethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-cyanopropyl)-1,2-dimethylimidazole-4-sulfonamide
PubChem CID62667388
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC NameN-(3-cyanopropyl)-1,2-dimethylimidazole-4-sulfonamide
SMILESCc1nc(S(=O)(=O)NCCCC#N)cn1C
InChIInChI=1S/C9H14N4O2S/c1-8-12-9(7-13(8)2)16(14,15)11-6-4-3-5-10/h7,11H,3-4,6H2,1-2H3
InChIKeyRHDWQKWNEOYKHT-UHFFFAOYSA-N
XLogP0.31
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopropyl)-1,2-dimethylimidazole-4-sulfonamide?
The IUPAC name of N-(3-cyanopropyl)-1,2-dimethylimidazole-4-sulfonamide (CID 62667388) is N-(3-cyanopropyl)-1,2-dimethylimidazole-4-sulfonamide.
What is the SMILES notation for N-(3-cyanopropyl)-1,2-dimethylimidazole-4-sulfonamide?
The canonical SMILES for N-(3-cyanopropyl)-1,2-dimethylimidazole-4-sulfonamide is Cc1nc(S(=O)(=O)NCCCC#N)cn1C.
What is the InChIKey of N-(3-cyanopropyl)-1,2-dimethylimidazole-4-sulfonamide?
The InChIKey is RHDWQKWNEOYKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-8-12-9(7-13(8)2)16(14,15)11-6-4-3-5-10/h7,11H,3-4,6H2,1-2H3.
What are the key properties of N-(3-cyanopropyl)-1,2-dimethylimidazole-4-sulfonamide?
N-(3-cyanopropyl)-1,2-dimethylimidazole-4-sulfonamide has a molecular weight of 242.30 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropyl)-1,2-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 62667388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).