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

C13H14N4O2S — CID 64525944

IUPAC3-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
SMILESNCC#Cc1cccc(S(=O)(=O)NCc2ncc[nH]2)c1
InChIInChI=1S/C13H14N4O2S/c14-6-2-4-11-3-1-5-12(9-11)20(18,19)17-10-13-15-7-8-16-13/h1,3,5,7-9,17H,6,10,14H2,(H,15,16)
InChIKeyRHDMRKRILYIJMJ-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.20
Rot. Bonds4

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

3-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide (PubChem CID 64525944) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 3-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
PubChem CID64525944
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name3-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
SMILESNCC#Cc1cccc(S(=O)(=O)NCc2ncc[nH]2)c1
InChIInChI=1S/C13H14N4O2S/c14-6-2-4-11-3-1-5-12(9-11)20(18,19)17-10-13-15-7-8-16-13/h1,3,5,7-9,17H,6,10,14H2,(H,15,16)
InChIKeyRHDMRKRILYIJMJ-UHFFFAOYSA-N
XLogP0.20
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64531330
2-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64525744
4-amino-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide
CID 64518015
3-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64526145
3-(3-aminoprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 60844266
2-amino-N-(1H-imidazol-2-ylmethyl)pyrimidine-5-sulfonamide
CID 64525554
6-hydrazinyl-N-(1H-imidazol-2-ylmethyl)pyridine-3-sulfonamide
CID 64531399
3-amino-N-(1H-imidazol-2-ylmethyl)-5-methylbenzenesulfonamide
CID 64519368
3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 60844800
3-(3-aminoprop-1-ynyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106217883
3-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-4-nitrobenzenesulfonamide
CID 82847849
4-hydroxy-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzenesulfonamide
CID 64532316

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide (CID 64525944) is 3-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide is NCC#Cc1cccc(S(=O)(=O)NCc2ncc[nH]2)c1.
What is the InChIKey of 3-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide?
The InChIKey is RHDMRKRILYIJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c14-6-2-4-11-3-1-5-12(9-11)20(18,19)17-10-13-15-7-8-16-13/h1,3,5,7-9,17H,6,10,14H2,(H,15,16).
What are the key properties of 3-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide?
3-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide has a molecular weight of 290.35 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminoprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 64525944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).