[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enyl-prop-2-ynylazanium chloride

C17H25ClN2O3S — CID 24989489

IUPAC[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enyl-prop-2-ynylazanium chloride
SMILESC#CC[N+](C)(CC=C)C(COC)c1cccc(NS(C)(=O)=O)c1.[Cl-]
InChIInChI=1S/C17H25N2O3S.ClH/c1-6-11-19(3,12-7-2)17(14-22-4)15-9-8-10-16(13-15)18-23(5,20)21;/h1,7-10,13,17-18H,2,11-12,14H2,3-5H3;1H/q+1;/p-1
InChIKeyXEUPZFWHCKITQP-UHFFFAOYSA-M
MW372.92 g/mol
LogP-0.98
Rot. Bonds9

About [1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enyl-prop-2-ynylazanium chloride

[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enyl-prop-2-ynylazanium chloride (PubChem CID 24989489) has the molecular formula C17H25ClN2O3S and a molecular weight of 372.92 g/mol. Its IUPAC name is [1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enyl-prop-2-ynylazanium chloride.

Molecular Properties

Compound Name[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enyl-prop-2-ynylazanium chloride
PubChem CID24989489
Molecular FormulaC17H25ClN2O3S
Molecular Weight372.92 g/mol
Exact Mass372.13
IUPAC Name[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enyl-prop-2-ynylazanium chloride
SMILESC#CC[N+](C)(CC=C)C(COC)c1cccc(NS(C)(=O)=O)c1.[Cl-]
InChIInChI=1S/C17H25N2O3S.ClH/c1-6-11-19(3,12-7-2)17(14-22-4)15-9-8-10-16(13-15)18-23(5,20)21;/h1,7-10,13,17-18H,2,11-12,14H2,3-5H3;1H/q+1;/p-1
InChIKeyXEUPZFWHCKITQP-UHFFFAOYSA-M
XLogP-0.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Aniline, m-(2-(2-(diethylamino)ethoxy)ethyl)-
CID 33201
Diethyl-heptyl-[2-hydroxy-3-[3-(methanesulfonamido)phenyl]propyl]azanium bromide
CID 70412210
N-[3-[(1R)-2-hydroxy-1-(methylamino)ethyl]phenyl]methanesulfonamide
CID 134478830
N-[3-(3-aminophenyl)oxetan-3-yl]-N,2-dimethylpropane-2-sulfinamide
CID 166844917
N-[3-[(3S)-4-(2-methylpropyl)morpholin-3-yl]phenyl]methanesulfonamide
CID 174625529
N-[4-[(3S)-4-(2-methylpropyl)morpholin-3-yl]phenyl]methanesulfonamide
CID 175266563
N-[4-[1-[but-2-ynyl(methyl)amino]-2-phenylmethoxyethyl]phenyl]methanesulfonamide
CID 24989128
[1-[3-(Methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enyl-prop-2-ynylazanium
CID 24989490
[1-[3-(Methanesulfonamido)phenyl]-2-phenylmethoxyethyl]-dimethyl-prop-2-ynylazanium chloride
CID 24989491
[1-[3-(Methanesulfonamido)phenyl]-2-phenylmethoxyethyl]-dimethyl-prop-2-ynylazanium
CID 24989492
But-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium bromide
CID 24990263
But-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium
CID 24990264

Frequently Asked Questions

What is the IUPAC name of [1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enyl-prop-2-ynylazanium chloride?
The IUPAC name of [1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enyl-prop-2-ynylazanium chloride (CID 24989489) is [1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enyl-prop-2-ynylazanium chloride.
What is the SMILES notation for [1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enyl-prop-2-ynylazanium chloride?
The canonical SMILES for [1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enyl-prop-2-ynylazanium chloride is C#CC[N+](C)(CC=C)C(COC)c1cccc(NS(C)(=O)=O)c1.[Cl-].
What is the InChIKey of [1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enyl-prop-2-ynylazanium chloride?
The InChIKey is XEUPZFWHCKITQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H25N2O3S.ClH/c1-6-11-19(3,12-7-2)17(14-22-4)15-9-8-10-16(13-15)18-23(5,20)21;/h1,7-10,13,17-18H,2,11-12,14H2,3-5H3;1H/q+1;/p-1.
What are the key properties of [1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enyl-prop-2-ynylazanium chloride?
[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enyl-prop-2-ynylazanium chloride has a molecular weight of 372.92 g/mol, XLogP of -0.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enyl-prop-2-ynylazanium chloride is sourced from PubChem (CID 24989489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).