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

C13H21NO4S — CID 11066098

IUPACN-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide
SMILESCCOC(CNS(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C13H21NO4S/c1-4-17-13(18-5-2)10-14-19(15,16)12-8-6-11(3)7-9-12/h6-9,13-14H,4-5,10H2,1-3H3
InChIKeyPKCDLUGQKZBNAN-UHFFFAOYSA-N
MW287.38 g/mol
LogP1.67
Rot. Bonds8

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

N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide (PubChem CID 11066098) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide
PubChem CID11066098
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC NameN-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide
SMILESCCOC(CNS(=O)(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C13H21NO4S/c1-4-17-13(18-5-2)10-14-19(15,16)12-8-6-11(3)7-9-12/h6-9,13-14H,4-5,10H2,1-3H3
InChIKeyPKCDLUGQKZBNAN-UHFFFAOYSA-N
XLogP1.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.67
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-diethoxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide (CID 11066098) is N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide is CCOC(CNS(=O)(=O)c1ccc(C)cc1)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is PKCDLUGQKZBNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-4-17-13(18-5-2)10-14-19(15,16)12-8-6-11(3)7-9-12/h6-9,13-14H,4-5,10H2,1-3H3.
What are the key properties of N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide?
N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 287.38 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 11066098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).