2-[2-[4-(1-benzofuran-2-yl)-3-propan-2-yloxyphenyl]-2-oxoethyl]sulfonylbenzenesulfonamide

C25H23NO7S2 — CID 58119611

IUPAC2-[2-[4-(1-benzofuran-2-yl)-3-propan-2-yloxyphenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
SMILESCC(C)Oc1cc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)ccc1-c1cc2ccccc2o1
InChIInChI=1S/C25H23NO7S2/c1-16(2)32-22-13-17(11-12-19(22)23-14-18-7-3-4-8-21(18)33-23)20(27)15-34(28,29)24-9-5-6-10-25(24)35(26,30)31/h3-14,16H,15H2,1-2H3,(H2,26,30,31)
InChIKeyHZAUKGYZOVALJK-UHFFFAOYSA-N
MW513.59 g/mol
LogP4.19
Rot. Bonds8

About 2-[2-[4-(1-benzofuran-2-yl)-3-propan-2-yloxyphenyl]-2-oxoethyl]sulfonylbenzenesulfonamide

2-[2-[4-(1-benzofuran-2-yl)-3-propan-2-yloxyphenyl]-2-oxoethyl]sulfonylbenzenesulfonamide (PubChem CID 58119611) has the molecular formula C25H23NO7S2 and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-[2-[4-(1-benzofuran-2-yl)-3-propan-2-yloxyphenyl]-2-oxoethyl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-[2-[4-(1-benzofuran-2-yl)-3-propan-2-yloxyphenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
PubChem CID58119611
Molecular FormulaC25H23NO7S2
Molecular Weight513.59 g/mol
Exact Mass513.09
IUPAC Name2-[2-[4-(1-benzofuran-2-yl)-3-propan-2-yloxyphenyl]-2-oxoethyl]sulfonylbenzenesulfonamide
SMILESCC(C)Oc1cc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)ccc1-c1cc2ccccc2o1
InChIInChI=1S/C25H23NO7S2/c1-16(2)32-22-13-17(11-12-19(22)23-14-18-7-3-4-8-21(18)33-23)20(27)15-34(28,29)24-9-5-6-10-25(24)35(26,30)31/h3-14,16H,15H2,1-2H3,(H2,26,30,31)
InChIKeyHZAUKGYZOVALJK-UHFFFAOYSA-N
XLogP4.19
TPSA133.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1-benzofuran-2-yl)-3-methoxy-2-methyl-N-(2-sulfamoylphenyl)sulfonylbenzamide
CID 42610405
1-benzofuran-2-yl-(4-propan-2-yloxyphenyl)methanone
CID 29075985
1-(1-benzofuran-2-yl)-2-propan-2-ylsulfonylethanone
CID 64636555
[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]methanol
CID 122457505
2-(3-methyl-4-propan-2-yloxyphenyl)-1-benzofuran
CID 145481148
methyl 2-(1-benzofuran-2-yl)naphthalene-1-carboxylate
CID 71059270
N-(4-methoxy-3-sulfamoylphenyl)-1-benzofuran-2-carboxamide
CID 26929619
N,N-dimethyl-4-propan-2-yloxy-3-sulfamoylbenzamide
CID 65374064
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-4-sulfamoylbenzamide
CID 26383582
1-(1-benzofuran-2-yl)-2-(2-methylbutylsulfonyl)ethanone
CID 107767760
N,N-diethyl-4-propan-2-yloxy-3-sulfamoylbenzamide
CID 65376123
1-(1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
CID 13148492

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-benzofuran-2-yl)-3-propan-2-yloxyphenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The IUPAC name of 2-[2-[4-(1-benzofuran-2-yl)-3-propan-2-yloxyphenyl]-2-oxoethyl]sulfonylbenzenesulfonamide (CID 58119611) is 2-[2-[4-(1-benzofuran-2-yl)-3-propan-2-yloxyphenyl]-2-oxoethyl]sulfonylbenzenesulfonamide.
What is the SMILES notation for 2-[2-[4-(1-benzofuran-2-yl)-3-propan-2-yloxyphenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The canonical SMILES for 2-[2-[4-(1-benzofuran-2-yl)-3-propan-2-yloxyphenyl]-2-oxoethyl]sulfonylbenzenesulfonamide is CC(C)Oc1cc(C(=O)CS(=O)(=O)c2ccccc2S(N)(=O)=O)ccc1-c1cc2ccccc2o1.
What is the InChIKey of 2-[2-[4-(1-benzofuran-2-yl)-3-propan-2-yloxyphenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
The InChIKey is HZAUKGYZOVALJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO7S2/c1-16(2)32-22-13-17(11-12-19(22)23-14-18-7-3-4-8-21(18)33-23)20(27)15-34(28,29)24-9-5-6-10-25(24)35(26,30)31/h3-14,16H,15H2,1-2H3,(H2,26,30,31).
What are the key properties of 2-[2-[4-(1-benzofuran-2-yl)-3-propan-2-yloxyphenyl]-2-oxoethyl]sulfonylbenzenesulfonamide?
2-[2-[4-(1-benzofuran-2-yl)-3-propan-2-yloxyphenyl]-2-oxoethyl]sulfonylbenzenesulfonamide has a molecular weight of 513.59 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-benzofuran-2-yl)-3-propan-2-yloxyphenyl]-2-oxoethyl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 58119611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).