[1-[3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]-dimethyl-prop-2-ynylazanium chloride

C21H27ClN2O3S — CID 24989491

IUPAC[1-[3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]-dimethyl-prop-2-ynylazanium chloride
SMILESC#CC[N+](C)(C)C(COCc1ccccc1)c1cccc(NS(C)(=O)=O)c1.[Cl-]
InChIInChI=1S/C21H27N2O3S.ClH/c1-5-14-23(2,3)21(17-26-16-18-10-7-6-8-11-18)19-12-9-13-20(15-19)22-27(4,24)25;/h1,6-13,15,21-22H,14,16-17H2,2-4H3;1H/q+1;/p-1
InChIKeyOLWQSFAHMKZJMK-UHFFFAOYSA-M
MW422.98 g/mol
LogP0.03
Rot. Bonds9

About [1-[3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]-dimethyl-prop-2-ynylazanium chloride

[1-[3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]-dimethyl-prop-2-ynylazanium chloride (PubChem CID 24989491) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is [1-[3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]-dimethyl-prop-2-ynylazanium chloride.

Molecular Properties

Compound Name[1-[3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]-dimethyl-prop-2-ynylazanium chloride
PubChem CID24989491
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name[1-[3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]-dimethyl-prop-2-ynylazanium chloride
SMILESC#CC[N+](C)(C)C(COCc1ccccc1)c1cccc(NS(C)(=O)=O)c1.[Cl-]
InChIInChI=1S/C21H27N2O3S.ClH/c1-5-14-23(2,3)21(17-26-16-18-10-7-6-8-11-18)19-12-9-13-20(15-19)22-27(4,24)25;/h1,6-13,15,21-22H,14,16-17H2,2-4H3;1H/q+1;/p-1
InChIKeyOLWQSFAHMKZJMK-UHFFFAOYSA-M
XLogP0.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-(4-propylmorpholin-2-yl)phenyl)methanesulfonamide
CID 44443916
N-[4-[2-[2-[[4-(methanesulfonamido)phenyl]-phenylmethoxy]ethyl-methylamino]ethyl]phenyl]methanesulfonamide
CID 14645114
N-[3-[6-methyl-3-(2-phenylmethoxyethyl)-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide
CID 9908978
N-[4-[2-[2-[4-(methanesulfonamido)phenyl]morpholin-4-yl]ethyl]phenyl]methanesulfonamide
CID 17845803
1-Diphenylmethoxy-2-[N-(4-methanesulphonylaminobenzyl)-N-methylamino]-2-methylpropane hydrochloride
CID 19775329
N-[4-[[(1-benzhydryloxy-2-methylpropan-2-yl)-methylamino]methyl]phenyl]methanesulfonamide
CID 19775330
(E)-N-[4-(4-ethylmorpholin-2-yl)phenyl]-2-phenylethenesulfonamide
CID 24816328
N-[3-[2-(3-benzhydryloxypiperidin-1-yl)ethyl]phenyl]methanesulfonamide
CID 57264796
N-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[(Z)-2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide
CID 58856360
N-[3-[[(2R)-2-amino-2-methyl-3-phenylpropoxy]methyl]-5-[2-(2-methylcyclopropyl)ethenyl]phenyl]-N-propylmethanesulfonamide
CID 67319768
N-[4-(4-ethylmorpholin-2-yl)phenyl]-2-phenylethenesulfonamide
CID 74324568
N-(2-(aminomethyl)phenyl)-N-(2-(benzyloxy)ethyl)methanesulfonamide hydrochloride
CID 118512609

Frequently Asked Questions

What is the IUPAC name of [1-[3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]-dimethyl-prop-2-ynylazanium chloride?
The IUPAC name of [1-[3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]-dimethyl-prop-2-ynylazanium chloride (CID 24989491) is [1-[3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]-dimethyl-prop-2-ynylazanium chloride.
What is the SMILES notation for [1-[3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]-dimethyl-prop-2-ynylazanium chloride?
The canonical SMILES for [1-[3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]-dimethyl-prop-2-ynylazanium chloride is C#CC[N+](C)(C)C(COCc1ccccc1)c1cccc(NS(C)(=O)=O)c1.[Cl-].
What is the InChIKey of [1-[3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]-dimethyl-prop-2-ynylazanium chloride?
The InChIKey is OLWQSFAHMKZJMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27N2O3S.ClH/c1-5-14-23(2,3)21(17-26-16-18-10-7-6-8-11-18)19-12-9-13-20(15-19)22-27(4,24)25;/h1,6-13,15,21-22H,14,16-17H2,2-4H3;1H/q+1;/p-1.
What are the key properties of [1-[3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]-dimethyl-prop-2-ynylazanium chloride?
[1-[3-(methanesulfonamido)phenyl]-2-phenylmethoxyethyl]-dimethyl-prop-2-ynylazanium chloride has a molecular weight of 422.98 g/mol, XLogP of 0.03, 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-phenylmethoxyethyl]-dimethyl-prop-2-ynylazanium chloride is sourced from PubChem (CID 24989491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).