2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide

C12H12N4O2S — CID 63564336

IUPAC2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide
SMILESNCC#Cc1ccccc1S(=O)(=O)Nc1ncc[nH]1
InChIInChI=1S/C12H12N4O2S/c13-7-3-5-10-4-1-2-6-11(10)19(17,18)16-12-14-8-9-15-12/h1-2,4,6,8-9H,7,13H2,(H2,14,15,16)
InChIKeyUFEQNRKSHUNWDY-UHFFFAOYSA-N
MW276.32 g/mol
LogP0.52
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide

2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide (PubChem CID 63564336) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide
PubChem CID63564336
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide
SMILESNCC#Cc1ccccc1S(=O)(=O)Nc1ncc[nH]1
InChIInChI=1S/C12H12N4O2S/c13-7-3-5-10-4-1-2-6-11(10)19(17,18)16-12-14-8-9-15-12/h1-2,4,6,8-9H,7,13H2,(H2,14,15,16)
InChIKeyUFEQNRKSHUNWDY-UHFFFAOYSA-N
XLogP0.52
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide (CID 63564336) is 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide is NCC#Cc1ccccc1S(=O)(=O)Nc1ncc[nH]1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide?
The InChIKey is UFEQNRKSHUNWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c13-7-3-5-10-4-1-2-6-11(10)19(17,18)16-12-14-8-9-15-12/h1-2,4,6,8-9H,7,13H2,(H2,14,15,16).
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide?
2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide has a molecular weight of 276.32 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 63564336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).