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

C11H14N2O3S — CID 54926911

IUPAC5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(C#CCN)ccc1OC
InChIInChI=1S/C11H14N2O3S/c1-13-17(14,15)11-8-9(4-3-7-12)5-6-10(11)16-2/h5-6,8,13H,7,12H2,1-2H3
InChIKeySZGIXSPOOGOJDF-UHFFFAOYSA-N
MW254.31 g/mol
LogP-0.09
Rot. Bonds3

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

5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide (PubChem CID 54926911) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
PubChem CID54926911
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(C#CCN)ccc1OC
InChIInChI=1S/C11H14N2O3S/c1-13-17(14,15)11-8-9(4-3-7-12)5-6-10(11)16-2/h5-6,8,13H,7,12H2,1-2H3
InChIKeySZGIXSPOOGOJDF-UHFFFAOYSA-N
XLogP-0.09
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminoprop-1-ynyl)-2-methoxy-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 63963333
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,2-oxazol-3-yl)benzenesulfonamide
CID 62903779
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913935
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60845136
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(thiatriazol-5-yl)benzenesulfonamide
CID 114913949
5-(3-aminoprop-1-ynyl)-2-methoxy-N-(oxolan-3-yl)benzenesulfonamide
CID 80713056
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 60824418
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 60824267
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 60822877
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 115986958
3-(3-fluoro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60799775
CID 70601990
CID 70601990

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide (CID 54926911) is 5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cc(C#CCN)ccc1OC.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide?
The InChIKey is SZGIXSPOOGOJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-13-17(14,15)11-8-9(4-3-7-12)5-6-10(11)16-2/h5-6,8,13H,7,12H2,1-2H3.
What are the key properties of 5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide?
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide has a molecular weight of 254.31 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 54926911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).