2-(4-prop-2-ynylsulfonylphenyl)ethanamine;hydrochloride

C11H14ClNO2S — CID 19748052

IUPAC2-(4-prop-2-ynylsulfonylphenyl)ethanamine;hydrochloride
SMILESC#CCS(=O)(=O)c1ccc(CCN)cc1.Cl
InChIInChI=1S/C11H13NO2S.ClH/c1-2-9-15(13,14)11-5-3-10(4-6-11)7-8-12;/h1,3-6H,7-9,12H2;1H
InChIKeyHZJYWYFNQZVLJW-UHFFFAOYSA-N
MW259.76 g/mol
LogP1.02
Rot. Bonds4

About 2-(4-prop-2-ynylsulfonylphenyl)ethanamine;hydrochloride

2-(4-prop-2-ynylsulfonylphenyl)ethanamine;hydrochloride (PubChem CID 19748052) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is 2-(4-prop-2-ynylsulfonylphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(4-prop-2-ynylsulfonylphenyl)ethanamine;hydrochloride
PubChem CID19748052
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name2-(4-prop-2-ynylsulfonylphenyl)ethanamine;hydrochloride
SMILESC#CCS(=O)(=O)c1ccc(CCN)cc1.Cl
InChIInChI=1S/C11H13NO2S.ClH/c1-2-9-15(13,14)11-5-3-10(4-6-11)7-8-12;/h1,3-6H,7-9,12H2;1H
InChIKeyHZJYWYFNQZVLJW-UHFFFAOYSA-N
XLogP1.02
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminoethyl)benzenesulfonyl fluoride
CID 1701
2-[4-(2-aminoethyl)phenyl]ethanamine;hydrochloride
CID 68536204
2-(4-methylsulfonylphenyl)ethanamine chloride
CID 20849935
4-prop-2-ynylsulfonylbenzoic acid
CID 43140558
2-(4-pyrrolidin-1-ylsulfonylphenyl)ethanamine;hydrochloride
CID 53229799
2-[4-(trifluoromethylsulfonyl)phenyl]ethanamine
CID 63203657
2-[4-(2-aminoethyl)phenyl]ethanamine;hydroiodide
CID 175484243
4-(2-aminoethyl)-N-ethylbenzenesulfonamide
CID 16643231
4-[4-(2-aminoethyl)phenyl]-N-methylbenzenesulfonamide
CID 171387358
4-(2-aminoethyl)-N',N'-dimethylbenzenesulfonohydrazide
CID 83014637
[4-(2-aminoethyl)phenyl] sulfate
CID 50936769
2-prop-2-ynylsulfonylanthracene-9,10-dione
CID 15965431

Frequently Asked Questions

What is the IUPAC name of 2-(4-prop-2-ynylsulfonylphenyl)ethanamine;hydrochloride?
The IUPAC name of 2-(4-prop-2-ynylsulfonylphenyl)ethanamine;hydrochloride (CID 19748052) is 2-(4-prop-2-ynylsulfonylphenyl)ethanamine;hydrochloride.
What is the SMILES notation for 2-(4-prop-2-ynylsulfonylphenyl)ethanamine;hydrochloride?
The canonical SMILES for 2-(4-prop-2-ynylsulfonylphenyl)ethanamine;hydrochloride is C#CCS(=O)(=O)c1ccc(CCN)cc1.Cl.
What is the InChIKey of 2-(4-prop-2-ynylsulfonylphenyl)ethanamine;hydrochloride?
The InChIKey is HZJYWYFNQZVLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S.ClH/c1-2-9-15(13,14)11-5-3-10(4-6-11)7-8-12;/h1,3-6H,7-9,12H2;1H.
What are the key properties of 2-(4-prop-2-ynylsulfonylphenyl)ethanamine;hydrochloride?
2-(4-prop-2-ynylsulfonylphenyl)ethanamine;hydrochloride has a molecular weight of 259.76 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-prop-2-ynylsulfonylphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 19748052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).