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

C18H27BrN2O3S — CID 24990263

IUPACbut-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium bromide
SMILESC=CC[N+](C)(CC#CC)C(COC)c1cccc(NS(C)(=O)=O)c1.[Br-]
InChIInChI=1S/C18H27N2O3S.BrH/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;1H/q+1;/p-1
InChIKeyWEGSZFWNENRREO-UHFFFAOYSA-M
MW431.40 g/mol
LogP-0.59
Rot. Bonds9

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

but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium bromide (PubChem CID 24990263) has the molecular formula C18H27BrN2O3S and a molecular weight of 431.40 g/mol. Its IUPAC name is but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium bromide.

Molecular Properties

Compound Namebut-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium bromide
PubChem CID24990263
Molecular FormulaC18H27BrN2O3S
Molecular Weight431.40 g/mol
Exact Mass430.09
IUPAC Namebut-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium bromide
SMILESC=CC[N+](C)(CC#CC)C(COC)c1cccc(NS(C)(=O)=O)c1.[Br-]
InChIInChI=1S/C18H27N2O3S.BrH/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;1H/q+1;/p-1
InChIKeyWEGSZFWNENRREO-UHFFFAOYSA-M
XLogP-0.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 5-0.59
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-[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
[1-[3-(Methanesulfonamido)phenyl]-2-phenylmethoxyethyl]-dimethyl-prop-2-ynylazanium
CID 24989492

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium bromide?
The IUPAC name of but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium bromide (CID 24990263) is but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium bromide.
What is the SMILES notation for but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium bromide?
The canonical SMILES for but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium bromide is C=CC[N+](C)(CC#CC)C(COC)c1cccc(NS(C)(=O)=O)c1.[Br-].
What is the InChIKey of but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium bromide?
The InChIKey is WEGSZFWNENRREO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H27N2O3S.BrH/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;1H/q+1;/p-1.
What are the key properties of but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium bromide?
but-2-ynyl-[1-[3-(methanesulfonamido)phenyl]-2-methoxyethyl]-methyl-prop-2-enylazanium bromide has a molecular weight of 431.40 g/mol, XLogP of -0.59, 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 bromide is sourced from PubChem (CID 24990263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).