but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium

C18H27N2O3S+ — CID 24990264

IUPACbut-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium
SMILESC=CC[N+](C)(CC#CC)C(COC)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C18H27N2O3S/c1-6-8-13-20(3,12-7-2)18(15-23-4)16-10-9-11-17(14-16)19-24(5,21)22/h7,9-11,14,18-19H,2,12-13,15H2,1,3-5H3/q+1
InChIKeyBMBAWQMKRSQIOB-UHFFFAOYSA-N
MW351.49 g/mol
LogP2.40
Rot. Bonds9

About but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium

but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium (PubChem CID 24990264) has the molecular formula C18H27N2O3S+ and a molecular weight of 351.49 g/mol. Its IUPAC name is but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium.

Molecular Properties

Compound Namebut-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium
PubChem CID24990264
Molecular FormulaC18H27N2O3S+
Molecular Weight351.49 g/mol
Exact Mass351.17
IUPAC Namebut-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium
SMILESC=CC[N+](C)(CC#CC)C(COC)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C18H27N2O3S/c1-6-8-13-20(3,12-7-2)18(15-23-4)16-10-9-11-17(14-16)19-24(5,21)22/h7,9-11,14,18-19H,2,12-13,15H2,1,3-5H3/q+1
InChIKeyBMBAWQMKRSQIOB-UHFFFAOYSA-N
XLogP2.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 52.40
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-(morpholin-4-ylmethyl)phenyl]methanesulfonamide
CID 91802325
N-[3-[(1R)-2-hydroxy-1-(methylamino)ethyl]phenyl]methanesulfonamide
CID 134478830
N'-[2-(3-aminophenyl)-1-methoxyethyl]-N,N,N'-triethylethane-1,2-diamine
CID 144171747
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 chloride
CID 24989489
[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

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium?
The IUPAC name of but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium (CID 24990264) is but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium.
What is the SMILES notation for but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium?
The canonical SMILES for but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium is C=CC[N+](C)(CC#CC)C(COC)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium?
The InChIKey is BMBAWQMKRSQIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N2O3S/c1-6-8-13-20(3,12-7-2)18(15-23-4)16-10-9-11-17(14-16)19-24(5,21)22/h7,9-11,14,18-19H,2,12-13,15H2,1,3-5H3/q+1.
What are the key properties of but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium?
but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium has a molecular weight of 351.49 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium is sourced from PubChem (CID 24990264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).