(3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate

C21H22N2O7S4 — CID 25037570

IUPAC(3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(C)(C)C(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C21H22N2O7S4/c1-21(2,3)17(24)13-30-20(25)14-10-15(22-33(26,27)18-6-4-8-31-18)12-16(11-14)23-34(28,29)19-7-5-9-32-19/h4-12,22-23H,13H2,1-3H3
InChIKeyMFHWOUKCXXSOPL-UHFFFAOYSA-N
MW542.68 g/mol
LogP4.18
Rot. Bonds9

About (3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate

(3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 25037570) has the molecular formula C21H22N2O7S4 and a molecular weight of 542.68 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
PubChem CID25037570
Molecular FormulaC21H22N2O7S4
Molecular Weight542.68 g/mol
Exact Mass542.03
IUPAC Name(3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(C)(C)C(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1
InChIInChI=1S/C21H22N2O7S4/c1-21(2,3)17(24)13-30-20(25)14-10-15(22-33(26,27)18-6-4-8-31-18)12-16(11-14)23-34(28,29)19-7-5-9-32-19/h4-12,22-23H,13H2,1-3H3
InChIKeyMFHWOUKCXXSOPL-UHFFFAOYSA-N
XLogP4.18
TPSA135.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate with MolForge

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Related Compounds

[2-(3,5-dichloroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25039023
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25046514
N-[3-(hydrazinecarbonyl)-5-(thiophen-2-ylsulfonylamino)phenyl]thiophene-2-sulfonamide
CID 2386135
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25037277
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25038628
(3-chlorophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25043128
(4-cyanophenyl)methyl 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 2412693
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3,5-bis(thiophen-2-ylsulfonylamino)benzoate
CID 25036748
methyl 3-[(butanoylamino)methyl]-5-(thiophen-2-ylsulfonylamino)benzoate
CID 118755819
dimethyl 5-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]benzene-1,3-dicarboxylate
CID 55676636
(3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate
CID 25040301
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 2642115

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate (CID 25037570) is (3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate is CC(C)(C)C(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is MFHWOUKCXXSOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S4/c1-21(2,3)17(24)13-30-20(25)14-10-15(22-33(26,27)18-6-4-8-31-18)12-16(11-14)23-34(28,29)19-7-5-9-32-19/h4-12,22-23H,13H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate?
(3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 542.68 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 3,5-bis(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 25037570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).