3-acetyl-N-(2,2-diethoxyethyl)benzenesulfonamide

C14H21NO5S — CID 78907733

IUPAC3-acetyl-N-(2,2-diethoxyethyl)benzenesulfonamide
SMILESCCOC(CNS(=O)(=O)c1cccc(C(C)=O)c1)OCC
InChIInChI=1S/C14H21NO5S/c1-4-19-14(20-5-2)10-15-21(17,18)13-8-6-7-12(9-13)11(3)16/h6-9,14-15H,4-5,10H2,1-3H3
InChIKeyPLKWNKMSXFJHSU-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.57
Rot. Bonds9

About 3-acetyl-N-(2,2-diethoxyethyl)benzenesulfonamide

3-acetyl-N-(2,2-diethoxyethyl)benzenesulfonamide (PubChem CID 78907733) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-acetyl-N-(2,2-diethoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-(2,2-diethoxyethyl)benzenesulfonamide
PubChem CID78907733
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name3-acetyl-N-(2,2-diethoxyethyl)benzenesulfonamide
SMILESCCOC(CNS(=O)(=O)c1cccc(C(C)=O)c1)OCC
InChIInChI=1S/C14H21NO5S/c1-4-19-14(20-5-2)10-15-21(17,18)13-8-6-7-12(9-13)11(3)16/h6-9,14-15H,4-5,10H2,1-3H3
InChIKeyPLKWNKMSXFJHSU-UHFFFAOYSA-N
XLogP1.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
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-acetyl-N-(2-ethoxyethyl)benzenesulfonamide
CID 43591526
3-acetyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 78966562
3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501553
5-[(3-acetylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 82013121
3-acetyl-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43420736
3-acetyl-N-[(4-ethoxyphenyl)methyl]benzenesulfonamide
CID 110780917
3-acetyl-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzenesulfonamide
CID 110663554
3-acetyl-N-(2-methylpropoxy)benzenesulfonamide
CID 82715915
3-acetyl-N-(2-amino-2-ethylbutyl)benzenesulfonamide
CID 84591289
3-acetyl-N-[3-(diethylamino)propyl]benzenesulfonamide
CID 9266391
3-acetyl-N-(2-cyclohexyl-2-hydroxyethyl)benzenesulfonamide
CID 90498860
3-acetyl-N-(2-aminoethyl)benzenesulfonamide;hydrochloride
CID 119960312

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-(2,2-diethoxyethyl)benzenesulfonamide?
The IUPAC name of 3-acetyl-N-(2,2-diethoxyethyl)benzenesulfonamide (CID 78907733) is 3-acetyl-N-(2,2-diethoxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-(2,2-diethoxyethyl)benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-(2,2-diethoxyethyl)benzenesulfonamide is CCOC(CNS(=O)(=O)c1cccc(C(C)=O)c1)OCC.
What is the InChIKey of 3-acetyl-N-(2,2-diethoxyethyl)benzenesulfonamide?
The InChIKey is PLKWNKMSXFJHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-4-19-14(20-5-2)10-15-21(17,18)13-8-6-7-12(9-13)11(3)16/h6-9,14-15H,4-5,10H2,1-3H3.
What are the key properties of 3-acetyl-N-(2,2-diethoxyethyl)benzenesulfonamide?
3-acetyl-N-(2,2-diethoxyethyl)benzenesulfonamide has a molecular weight of 315.39 g/mol, XLogP of 1.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-(2,2-diethoxyethyl)benzenesulfonamide is sourced from PubChem (CID 78907733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).