3-[1-(2,2-diethoxyethylamino)ethyl]benzenesulfonamide

C14H24N2O4S — CID 79537992

IUPAC3-[1-(2,2-diethoxyethylamino)ethyl]benzenesulfonamide
SMILESCCOC(CNC(C)c1cccc(S(N)(=O)=O)c1)OCC
InChIInChI=1S/C14H24N2O4S/c1-4-19-14(20-5-2)10-16-11(3)12-7-6-8-13(9-12)21(15,17)18/h6-9,11,14,16H,4-5,10H2,1-3H3,(H2,15,17,18)
InChIKeyGWFSWXXTGPGRQS-UHFFFAOYSA-N
MW316.42 g/mol
LogP1.38
Rot. Bonds9

About 3-[1-(2,2-diethoxyethylamino)ethyl]benzenesulfonamide

3-[1-(2,2-diethoxyethylamino)ethyl]benzenesulfonamide (PubChem CID 79537992) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 3-[1-(2,2-diethoxyethylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-(2,2-diethoxyethylamino)ethyl]benzenesulfonamide
PubChem CID79537992
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name3-[1-(2,2-diethoxyethylamino)ethyl]benzenesulfonamide
SMILESCCOC(CNC(C)c1cccc(S(N)(=O)=O)c1)OCC
InChIInChI=1S/C14H24N2O4S/c1-4-19-14(20-5-2)10-16-11(3)12-7-6-8-13(9-12)21(15,17)18/h6-9,11,14,16H,4-5,10H2,1-3H3,(H2,15,17,18)
InChIKeyGWFSWXXTGPGRQS-UHFFFAOYSA-N
XLogP1.38
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.38
H-Bond Donors ≤ 52
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

3-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506958
3-[1-(2-sulfamoylethylamino)ethyl]benzenesulfonamide
CID 43777275
N,N-dimethyl-2-[1-(3-sulfamoylphenyl)ethylamino]acetamide
CID 43226387
3-[1-(4-methylpentylamino)ethyl]benzenesulfonamide
CID 54913678
3-[1-(3-methylsulfinylpropylamino)ethyl]benzenesulfonamide
CID 115898473
3-[1-[2-[ethyl(methyl)amino]ethylamino]ethyl]benzenesulfonamide
CID 62635028
3-[1-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 43232021
3-[1-(2-chloroprop-2-enylamino)ethyl]benzenesulfonamide
CID 115574935
3-[1-[(1-propylcyclopropyl)methylamino]ethyl]benzenesulfonamide
CID 103911381
3-[1-[[(1R)-1-phenylethyl]amino]ethyl]benzenesulfonamide
CID 81351259
3-[1-[3-(2-methylpropoxy)propylamino]ethyl]benzenesulfonamide
CID 43770073
3-[1-[2-(1,3-thiazol-2-yl)propylamino]ethyl]benzenesulfonamide
CID 104585100

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-diethoxyethylamino)ethyl]benzenesulfonamide?
The IUPAC name of 3-[1-(2,2-diethoxyethylamino)ethyl]benzenesulfonamide (CID 79537992) is 3-[1-(2,2-diethoxyethylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-(2,2-diethoxyethylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 3-[1-(2,2-diethoxyethylamino)ethyl]benzenesulfonamide is CCOC(CNC(C)c1cccc(S(N)(=O)=O)c1)OCC.
What is the InChIKey of 3-[1-(2,2-diethoxyethylamino)ethyl]benzenesulfonamide?
The InChIKey is GWFSWXXTGPGRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-4-19-14(20-5-2)10-16-11(3)12-7-6-8-13(9-12)21(15,17)18/h6-9,11,14,16H,4-5,10H2,1-3H3,(H2,15,17,18).
What are the key properties of 3-[1-(2,2-diethoxyethylamino)ethyl]benzenesulfonamide?
3-[1-(2,2-diethoxyethylamino)ethyl]benzenesulfonamide has a molecular weight of 316.42 g/mol, XLogP of 1.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-diethoxyethylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 79537992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).