N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride

C10H13ClN2O2S — CID 42961325

IUPACN-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1cccc(C#CCN)c1.Cl
InChIInChI=1S/C10H12N2O2S.ClH/c1-15(13,14)12-10-6-2-4-9(8-10)5-3-7-11;/h2,4,6,8,12H,7,11H2,1H3;1H
InChIKeyARHDAUGWYVHWGR-UHFFFAOYSA-N
MW260.75 g/mol
LogP0.79
Rot. Bonds2

About N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride

N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride (PubChem CID 42961325) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride
PubChem CID42961325
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC NameN-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1cccc(C#CCN)c1.Cl
InChIInChI=1S/C10H12N2O2S.ClH/c1-15(13,14)12-10-6-2-4-9(8-10)5-3-7-11;/h2,4,6,8,12H,7,11H2,1H3;1H
InChIKeyARHDAUGWYVHWGR-UHFFFAOYSA-N
XLogP0.79
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 50.79
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

3-(3-aminoprop-1-ynyl)-N-(methylsulfamoyl)aniline
CID 114812051
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-methylsulfonylethanesulfonamide
CID 63243098
N-[3-(3-aminoprop-1-ynyl)phenyl]cyclopentanesulfonamide
CID 105361542
N-[3-(3-aminoprop-1-ynyl)phenyl]-3-methoxypropane-1-sulfonamide
CID 63288341
N-[3-(3-aminoprop-1-ynyl)phenyl]thiophene-2-sulfonamide
CID 60813110
N-[3-(3-aminoprop-1-ynyl)phenyl]-4-methylpiperidine-1-sulfonamide
CID 60814956
N-[3-(aminomethyl)phenyl]methanesulfonamide
CID 10495443
3-[3-(methylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811667
N-[3-(3-aminoprop-1-ynyl)phenyl]-2-propan-2-yloxyacetamide
CID 112603659
N-[3-(3-aminoprop-1-ynyl)phenyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66477904
3-(3-aminoprop-1-ynyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 60844800
1-[3-(3-aminoprop-1-ynyl)phenyl]-3-(3-chlorophenyl)urea
CID 60813427

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride (CID 42961325) is N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride is CS(=O)(=O)Nc1cccc(C#CCN)c1.Cl.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride?
The InChIKey is ARHDAUGWYVHWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S.ClH/c1-15(13,14)12-10-6-2-4-9(8-10)5-3-7-11;/h2,4,6,8,12H,7,11H2,1H3;1H.
What are the key properties of N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride?
N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride has a molecular weight of 260.75 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 42961325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).