2-[(3-acetylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

C16H22N2O6S2 — CID 4832593

IUPAC2-[(3-acetylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C16H22N2O6S2/c1-3-18(10-16(20)17-14-7-8-25(21,22)11-14)26(23,24)15-6-4-5-13(9-15)12(2)19/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H,17,20)
InChIKeyFWLLGMCFEGSMAH-UHFFFAOYSA-N
MW402.49 g/mol
LogP0.20
Rot. Bonds7

About 2-[(3-acetylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[(3-acetylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4832593) has the molecular formula C16H22N2O6S2 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[(3-acetylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(3-acetylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4832593
Molecular FormulaC16H22N2O6S2
Molecular Weight402.49 g/mol
Exact Mass402.09
IUPAC Name2-[(3-acetylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C16H22N2O6S2/c1-3-18(10-16(20)17-14-7-8-25(21,22)11-14)26(23,24)15-6-4-5-13(9-15)12(2)19/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H,17,20)
InChIKeyFWLLGMCFEGSMAH-UHFFFAOYSA-N
XLogP0.20
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(dimethylsulfamoyl)-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide
CID 4788844
2-[(3,4-dimethylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4835550
N-ethyl-3-(methylsulfamoyl)-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide
CID 24981202
N-(3-methyl-1,1-dioxothiolan-3-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 25163803
N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-(dipropylsulfamoyl)benzamide
CID 122185779
3-(azepan-1-ylsulfonyl)-N-(1,1-dioxidotetrahydrothiophen-3-yl)benzamide
CID 2952607
N-(1,1-dioxidotetrahydro-3-thienyl)-3-(1-piperidinylsulfonyl)benzamide
CID 2952920
4-(methylsulfamoyl)-N-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]benzamide
CID 16285215
2-[(3-acetylphenyl)sulfonyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 2557730
N-(1,1-dioxidotetrahydro-3-thienyl)-3-(1-pyrrolidinylsulfonyl)benzamide
CID 2960819
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(methylsulfamoyl)benzamide
CID 3000126
N-[4-methylsulfanyl-1-oxo-1-[(4-sulfamoylphenyl)methylamino]butan-2-yl]benzamide
CID 4878806

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[(3-acetylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4832593) is 2-[(3-acetylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[(3-acetylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[(3-acetylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is CCN(CC(=O)NC1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C(C)=O)c1.
What is the InChIKey of 2-[(3-acetylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is FWLLGMCFEGSMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S2/c1-3-18(10-16(20)17-14-7-8-25(21,22)11-14)26(23,24)15-6-4-5-13(9-15)12(2)19/h4-6,9,14H,3,7-8,10-11H2,1-2H3,(H,17,20).
What are the key properties of 2-[(3-acetylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[(3-acetylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 402.49 g/mol, XLogP of 0.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetylphenyl)sulfonyl-ethylamino]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4832593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).