3-acetyl-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)benzenesulfonamide

C17H26N2O4S — CID 90607213

IUPAC3-acetyl-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)N(CCN(C)C)C2CCOCC2)c1
InChIInChI=1S/C17H26N2O4S/c1-14(20)15-5-4-6-17(13-15)24(21,22)19(10-9-18(2)3)16-7-11-23-12-8-16/h4-6,13,16H,7-12H2,1-3H3
InChIKeyQPBJFBOGVOVOJG-UHFFFAOYSA-N
MW354.47 g/mol
LogP1.62
Rot. Bonds7

About 3-acetyl-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)benzenesulfonamide

3-acetyl-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 90607213) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 3-acetyl-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)benzenesulfonamide
PubChem CID90607213
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name3-acetyl-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)N(CCN(C)C)C2CCOCC2)c1
InChIInChI=1S/C17H26N2O4S/c1-14(20)15-5-4-6-17(13-15)24(21,22)19(10-9-18(2)3)16-7-11-23-12-8-16/h4-6,13,16H,7-12H2,1-3H3
InChIKeyQPBJFBOGVOVOJG-UHFFFAOYSA-N
XLogP1.62
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-acetylphenyl)sulfonyl-cyclopropylamino]propanoic acid
CID 60718163
3-acetyl-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119994136
N-[2-(dimethylamino)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 90607179
3-acetyl-N-cyclopropyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61384835
3-acetyl-N-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 110604973
3-acetyl-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61253542
3-acetyl-N-cyclopropyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 110715950
3-acetyl-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 60620769
N-cyclopropyl-N-(2-methoxyethyl)-3-propanoylbenzenesulfonamide
CID 61251839
N-[2-(dimethylamino)ethyl]-2-methoxy-5-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 90607203
3-acetyl-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 43430441
3-acetyl-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384500

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)benzenesulfonamide (CID 90607213) is 3-acetyl-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)N(CCN(C)C)C2CCOCC2)c1.
What is the InChIKey of 3-acetyl-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is QPBJFBOGVOVOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-14(20)15-5-4-6-17(13-15)24(21,22)19(10-9-18(2)3)16-7-11-23-12-8-16/h4-6,13,16H,7-12H2,1-3H3.
What are the key properties of 3-acetyl-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)benzenesulfonamide?
3-acetyl-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 354.47 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[2-(dimethylamino)ethyl]-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 90607213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).