[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride

C18H25ClN2O4S — CID 44657756

IUPAC[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride
SMILESCOc1ccccc1N(CC(O)C[NH+](C)C)S(=O)(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C18H24N2O4S.ClH/c1-19(2)13-15(21)14-20(17-11-7-8-12-18(17)24-3)25(22,23)16-9-5-4-6-10-16;/h4-12,15,21H,13-14H2,1-3H3;1H
InChIKeyFVZLYIVEOPGMLL-UHFFFAOYSA-N
MW400.93 g/mol
LogP-2.60
Rot. Bonds8

About [3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride

[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride (PubChem CID 44657756) has the molecular formula C18H25ClN2O4S and a molecular weight of 400.93 g/mol. Its IUPAC name is [3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride.

Molecular Properties

Compound Name[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride
PubChem CID44657756
Molecular FormulaC18H25ClN2O4S
Molecular Weight400.93 g/mol
Exact Mass400.12
IUPAC Name[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride
SMILESCOc1ccccc1N(CC(O)C[NH+](C)C)S(=O)(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C18H24N2O4S.ClH/c1-19(2)13-15(21)14-20(17-11-7-8-12-18(17)24-3)25(22,23)16-9-5-4-6-10-16;/h4-12,15,21H,13-14H2,1-3H3;1H
InChIKeyFVZLYIVEOPGMLL-UHFFFAOYSA-N
XLogP-2.60
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 5-2.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium
CID 3431498
[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride
CID 44657317
N-[2-hydroxy-3-(2-methylphenoxy)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 4598465
N-[3-(dibutylamino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 3715769
N-[2-hydroxy-3-(4-methyl-N-methylsulfonylanilino)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 16801172
N-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 6964073
N-[3-(4-bromo-N-methylsulfonylanilino)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 45127373
N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 3152323
N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 1125478
N-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 6549429
N-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 1149874
N-[(2R)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 1367443

Frequently Asked Questions

What is the IUPAC name of [3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride?
The IUPAC name of [3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride (CID 44657756) is [3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride.
What is the SMILES notation for [3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride?
The canonical SMILES for [3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride is COc1ccccc1N(CC(O)C[NH+](C)C)S(=O)(=O)c1ccccc1.[Cl-].
What is the InChIKey of [3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride?
The InChIKey is FVZLYIVEOPGMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S.ClH/c1-19(2)13-15(21)14-20(17-11-7-8-12-18(17)24-3)25(22,23)16-9-5-4-6-10-16;/h4-12,15,21H,13-14H2,1-3H3;1H.
What are the key properties of [3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride?
[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride has a molecular weight of 400.93 g/mol, XLogP of -2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride is sourced from PubChem (CID 44657756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).