1-methyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide

C9H13N3O2S — CID 115662679

IUPAC1-methyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide
SMILESC#CCC(C)NS(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C9H13N3O2S/c1-4-5-8(2)11-15(13,14)9-6-12(3)7-10-9/h1,6-8,11H,5H2,2-3H3
InChIKeyFVNIVHBDYQFOQH-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.11
Rot. Bonds4

About 1-methyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide

1-methyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide (PubChem CID 115662679) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 1-methyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide
PubChem CID115662679
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name1-methyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide
SMILESC#CCC(C)NS(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C9H13N3O2S/c1-4-5-8(2)11-15(13,14)9-6-12(3)7-10-9/h1,6-8,11H,5H2,2-3H3
InChIKeyFVNIVHBDYQFOQH-UHFFFAOYSA-N
XLogP0.11
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide
CID 115672023
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylimidazole-4-sulfonamide
CID 79256266
N-(1-cyanobutyl)-1-methylimidazole-4-sulfonamide
CID 62374956
(2S)-2-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 78989396
N-(3-bromobutyl)-1-methylimidazole-4-sulfonamide
CID 114297718
N-[1-(3,5-dimethylphenyl)ethyl]-1-methylimidazole-4-sulfonamide
CID 138041253
2-[(1-methylimidazol-4-yl)sulfonylamino]butanoic acid
CID 62374949
N-[(2R)-1-aminohexan-2-yl]-1-methylimidazole-4-sulfonamide
CID 97225498
1-methyl-N-[2-(propan-2-ylamino)ethyl]imidazole-4-sulfonamide
CID 62664968
2-[(1-methylimidazol-4-yl)sulfonylamino]pentanethioamide
CID 55068751
N-(4-aminopentyl)-1-methylimidazole-4-sulfonamide
CID 106125952
N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-1-methylimidazole-4-sulfonamide
CID 71910381

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide (CID 115662679) is 1-methyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide is C#CCC(C)NS(=O)(=O)c1cn(C)cn1.
What is the InChIKey of 1-methyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide?
The InChIKey is FVNIVHBDYQFOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-4-5-8(2)11-15(13,14)9-6-12(3)7-10-9/h1,6-8,11H,5H2,2-3H3.
What are the key properties of 1-methyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide?
1-methyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide has a molecular weight of 227.29 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-pent-4-yn-2-ylimidazole-4-sulfonamide is sourced from PubChem (CID 115662679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).