N-[2-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide

C13H14N4O2S — CID 62375470

IUPACN-[2-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2ccccc2C#CCN)c1
InChIInChI=1S/C13H14N4O2S/c1-17-9-13(15-10-17)20(18,19)16-12-7-3-2-5-11(12)6-4-8-14/h2-3,5,7,9-10,16H,8,14H2,1H3
InChIKeyOXTPGRILQLEMGQ-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.53
Rot. Bonds3

About N-[2-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide

N-[2-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 62375470) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is N-[2-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID62375470
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC NameN-[2-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2ccccc2C#CCN)c1
InChIInChI=1S/C13H14N4O2S/c1-17-9-13(15-10-17)20(18,19)16-12-7-3-2-5-11(12)6-4-8-14/h2-3,5,7,9-10,16H,8,14H2,1H3
InChIKeyOXTPGRILQLEMGQ-UHFFFAOYSA-N
XLogP0.53
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide (CID 62375470) is N-[2-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)Nc2ccccc2C#CCN)c1.
What is the InChIKey of N-[2-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is OXTPGRILQLEMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-17-9-13(15-10-17)20(18,19)16-12-7-3-2-5-11(12)6-4-8-14/h2-3,5,7,9-10,16H,8,14H2,1H3.
What are the key properties of N-[2-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide?
N-[2-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 290.35 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 62375470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).