2-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide

C19H19NO6S2 — CID 58119493

IUPAC2-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
SMILESCC(C)(O)C#Cc1cccc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)c1
InChIInChI=1S/C19H19NO6S2/c1-19(2,22)11-10-14-6-5-7-15(12-14)16(21)13-27(23,24)17-8-3-4-9-18(17)28(20,25)26/h3-9,12,22H,13H2,1-2H3,(H2,20,25,26)
InChIKeyKXJNUQVYPUAJBU-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.11
Rot. Bonds5

About 2-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide

2-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide (PubChem CID 58119493) has the molecular formula C19H19NO6S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
PubChem CID58119493
Molecular FormulaC19H19NO6S2
Molecular Weight421.50 g/mol
Exact Mass421.07
IUPAC Name2-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
SMILESCC(C)(O)C#Cc1cccc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)c1
InChIInChI=1S/C19H19NO6S2/c1-19(2,22)11-10-14-6-5-7-15(12-14)16(21)13-27(23,24)17-8-3-4-9-18(17)28(20,25)26/h3-9,12,22H,13H2,1-2H3,(H2,20,25,26)
InChIKeyKXJNUQVYPUAJBU-UHFFFAOYSA-N
XLogP1.11
TPSA131.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-Phenylsulfanylacetyl)benzenesulfonamide
CID 59053249
1,3-Diarylprop-2-yn-1-one, 28
CID 11689087
2-(Benzenesulfonyl)-1-(3-methylphenyl)ethanone
CID 62916338
2-(Benzenesulfonyl)-1-phenyl-2-propylsulfanylethanone
CID 163366194
4-(Methanesulfonyl)-2-(4-methylbenzene-1-sulfonyl)-1-phenylbutan-1-one
CID 220249
2-[2-[4-(3,3-Dimethylbut-1-ynyl)-2-(trifluoromethyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
CID 58119499
2-[2-[4-(3,3-Dimethylbut-1-ynyl)-2-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
CID 58119508
2-[2-[4-(2-Cyclopentylethynyl)-2,6-difluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
CID 58119570
2-[2-[4-(2-Cyclopentylethynyl)-3-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
CID 58119618
2-[2-[4-(2-Cyclopentylethynyl)-2-fluorophenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
CID 58119621
2-(Benzenesulfonylmethylsulfonyl)-1-phenylpropan-1-one
CID 11187289
1-(3-Methylphenyl)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethanone
CID 12957086

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The IUPAC name of 2-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide (CID 58119493) is 2-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 2-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The canonical SMILES for 2-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide is CC(C)(O)C#Cc1cccc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)c1.
What is the InChIKey of 2-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The InChIKey is KXJNUQVYPUAJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S2/c1-19(2,22)11-10-14-6-5-7-15(12-14)16(21)13-27(23,24)17-8-3-4-9-18(17)28(20,25)26/h3-9,12,22H,13H2,1-2H3,(H2,20,25,26).
What are the key properties of 2-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
2-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide has a molecular weight of 421.50 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]-2-oxoethyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 58119493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).