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

C11H17NO4S — CID 3846450

IUPACN-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide
SMILESCOC(CNS(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C11H17NO4S/c1-9-4-6-10(7-5-9)17(13,14)12-8-11(15-2)16-3/h4-7,11-12H,8H2,1-3H3
InChIKeyYSQNRFLBFRHJBP-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.89
Rot. Bonds6

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

N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide (PubChem CID 3846450) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide
PubChem CID3846450
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC NameN-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide
SMILESCOC(CNS(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C11H17NO4S/c1-9-4-6-10(7-5-9)17(13,14)12-8-11(15-2)16-3/h4-7,11-12H,8H2,1-3H3
InChIKeyYSQNRFLBFRHJBP-UHFFFAOYSA-N
XLogP0.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide (CID 3846450) is N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide is COC(CNS(=O)(=O)c1ccc(C)cc1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is YSQNRFLBFRHJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-9-4-6-10(7-5-9)17(13,14)12-8-11(15-2)16-3/h4-7,11-12H,8H2,1-3H3.
What are the key properties of N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide?
N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 259.33 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 3846450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).