5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide

C10H12N2O2S — CID 60846015

IUPAC5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(C#CCN)cc1S(N)(=O)=O
InChIInChI=1S/C10H12N2O2S/c1-8-4-5-9(3-2-6-11)7-10(8)15(12,13)14/h4-5,7H,6,11H2,1H3,(H2,12,13,14)
InChIKeyPQUDEEPRTKOPDL-UHFFFAOYSA-N
MW224.28 g/mol
LogP-0.05
Rot. Bonds1

About 5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide

5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide (PubChem CID 60846015) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide
PubChem CID60846015
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide
SMILESCc1ccc(C#CCN)cc1S(N)(=O)=O
InChIInChI=1S/C10H12N2O2S/c1-8-4-5-9(3-2-6-11)7-10(8)15(12,13)14/h4-5,7H,6,11H2,1H3,(H2,12,13,14)
InChIKeyPQUDEEPRTKOPDL-UHFFFAOYSA-N
XLogP-0.05
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Ethyl-p-toluenesulfonamide
CID 6637
N-Ethyl-o-toluenesulfonamide
CID 14110
Piperazine, 1-((2,5-dimethylphenyl)sulfonyl)-
CID 2384617
N-Propyl-p-toluenesulfonamide
CID 70808
2,5-Dimethylbenzenesulfonamide
CID 222871
N-(2-Aminoethyl)-4-methylbenzenesulfonamide
CID 301318
3-cyano-N-methylbenzene-1-sulfonamide
CID 17561991
4-methyl-N-(prop-2-yn-1-yl)benzenesulfonamide
CID 3712746
2-[2-(4-Methylphenyl)ethynyl]benzenesulfonamide
CID 56670317
3-[2-(4-Methylphenyl)ethynyl]benzenesulfonamide
CID 56673817
2,5-dimethyl-N-(3-phenylpropyl)benzenesulfonamide
CID 2439946
2-fluoro-N,3-dimethylbenzene-1-sulfonamide
CID 126782062

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide (CID 60846015) is 5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide is Cc1ccc(C#CCN)cc1S(N)(=O)=O.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide?
The InChIKey is PQUDEEPRTKOPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-8-4-5-9(3-2-6-11)7-10(8)15(12,13)14/h4-5,7H,6,11H2,1H3,(H2,12,13,14).
What are the key properties of 5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide?
5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide has a molecular weight of 224.28 g/mol, XLogP of -0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 60846015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).