4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide

C13H19NO5S — CID 3724820

IUPAC4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide
SMILESCOC(CN(C)S(=O)(=O)c1ccc(C(C)=O)cc1)OC
InChIInChI=1S/C13H19NO5S/c1-10(15)11-5-7-12(8-6-11)20(16,17)14(2)9-13(18-3)19-4/h5-8,13H,9H2,1-4H3
InChIKeyWZAYQKIAMLGBOS-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.13
Rot. Bonds7

About 4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide

4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide (PubChem CID 3724820) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide
PubChem CID3724820
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide
SMILESCOC(CN(C)S(=O)(=O)c1ccc(C(C)=O)cc1)OC
InChIInChI=1S/C13H19NO5S/c1-10(15)11-5-7-12(8-6-11)20(16,17)14(2)9-13(18-3)19-4/h5-8,13H,9H2,1-4H3
InChIKeyWZAYQKIAMLGBOS-UHFFFAOYSA-N
XLogP1.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 3685152
4-acetyl-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 115776811
ethyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 60731070
(4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650561
4-acetyl-N-(2,2-dimethoxyethyl)benzenesulfonamide
CID 60643280
4-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 43271840
4-acetyl-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 103731031
methyl 3-[(4-carbamoylphenyl)sulfonyl-methylamino]-2-methylpropanoate
CID 61059514
4-acetyl-N-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 26034569
4-acetylbenzenesulfonyl chloride;4-acetyl-N,N-dimethylbenzenesulfonamide
CID 87987593
4-acetyl-N-[1-(dimethylamino)propan-2-yl]-N-ethylbenzenesulfonamide
CID 103189656
4-acetyl-N-methyl-N-[2-(4-methylphenoxy)ethyl]benzenesulfonamide
CID 4789847

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide (CID 3724820) is 4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide is COC(CN(C)S(=O)(=O)c1ccc(C(C)=O)cc1)OC.
What is the InChIKey of 4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide?
The InChIKey is WZAYQKIAMLGBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-10(15)11-5-7-12(8-6-11)20(16,17)14(2)9-13(18-3)19-4/h5-8,13H,9H2,1-4H3.
What are the key properties of 4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide?
4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide has a molecular weight of 301.36 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(2,2-dimethoxyethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 3724820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).