[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride

C24H37ClN2O4S — CID 44657317

IUPAC[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride
SMILESCOc1ccccc1N(CC(O)C[NH+](CC(C)C)CC(C)C)S(=O)(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C24H36N2O4S.ClH/c1-19(2)15-25(16-20(3)4)17-21(27)18-26(23-13-9-10-14-24(23)30-5)31(28,29)22-11-7-6-8-12-22;/h6-14,19-21,27H,15-18H2,1-5H3;1H
InChIKeyJWPZNIFFKHZPER-UHFFFAOYSA-N
MW485.09 g/mol
LogP-0.55
Rot. Bonds12

About [3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride

[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride (PubChem CID 44657317) has the molecular formula C24H37ClN2O4S and a molecular weight of 485.09 g/mol. Its IUPAC name is [3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride.

Molecular Properties

Compound Name[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride
PubChem CID44657317
Molecular FormulaC24H37ClN2O4S
Molecular Weight485.09 g/mol
Exact Mass484.22
IUPAC Name[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride
SMILESCOc1ccccc1N(CC(O)C[NH+](CC(C)C)CC(C)C)S(=O)(=O)c1ccccc1.[Cl-]
InChIInChI=1S/C24H36N2O4S.ClH/c1-19(2)15-25(16-20(3)4)17-21(27)18-26(23-13-9-10-14-24(23)30-5)31(28,29)22-11-7-6-8-12-22;/h6-14,19-21,27H,15-18H2,1-5H3;1H
InChIKeyJWPZNIFFKHZPER-UHFFFAOYSA-N
XLogP-0.55
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.09
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium chloride
CID 44657756
[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-dimethylazanium
CID 3431498
[3-[N-(benzenesulfonyl)-3-methylanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium
CID 4030451
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-[(2S)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 6964073
N-[2-hydroxy-3-(4-methyl-N-methylsulfonylanilino)propyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 16801172
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
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(2-methylpropyl)acetamide
CID 3139097

Frequently Asked Questions

What is the IUPAC name of [3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride?
The IUPAC name of [3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride (CID 44657317) is [3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride.
What is the SMILES notation for [3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride?
The canonical SMILES for [3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride is COc1ccccc1N(CC(O)C[NH+](CC(C)C)CC(C)C)S(=O)(=O)c1ccccc1.[Cl-].
What is the InChIKey of [3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride?
The InChIKey is JWPZNIFFKHZPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O4S.ClH/c1-19(2)15-25(16-20(3)4)17-21(27)18-26(23-13-9-10-14-24(23)30-5)31(28,29)22-11-7-6-8-12-22;/h6-14,19-21,27H,15-18H2,1-5H3;1H.
What are the key properties of [3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride?
[3-[N-(benzenesulfonyl)-2-methoxyanilino]-2-hydroxypropyl]-bis(2-methylpropyl)azanium chloride has a molecular weight of 485.09 g/mol, XLogP of -0.55, 12 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]-bis(2-methylpropyl)azanium chloride is sourced from PubChem (CID 44657317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).