(3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

C19H19F2NO5S — CID 25048331

IUPAC(3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H19F2NO5S/c1-19(2,3)17(23)11-27-18(24)12-4-6-13(7-5-12)22-28(25,26)14-8-9-15(20)16(21)10-14/h4-10,22H,11H2,1-3H3
InChIKeyUDTRPSVCMCMMTL-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.54
Rot. Bonds6

About (3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

(3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 25048331) has the molecular formula C19H19F2NO5S and a molecular weight of 411.43 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
PubChem CID25048331
Molecular FormulaC19H19F2NO5S
Molecular Weight411.43 g/mol
Exact Mass411.10
IUPAC Name(3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H19F2NO5S/c1-19(2,3)17(23)11-27-18(24)12-4-6-13(7-5-12)22-28(25,26)14-8-9-15(20)16(21)10-14/h4-10,22H,11H2,1-3H3
InChIKeyUDTRPSVCMCMMTL-UHFFFAOYSA-N
XLogP3.54
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7741006
propyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 22774734
(3,3-dimethyl-2-oxobutyl) 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2436752
(4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25036611
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25043064
(3,3-dimethyl-2-oxobutyl) 3-[(4-iodophenyl)sulfamoyl]benzoate
CID 25040301
4-[(3,4-difluorophenyl)sulfonylamino]-N-methylbenzamide
CID 25335198
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 41022265
(3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
CID 16560895
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25041773
3-pyrazol-1-ylpropyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 86900926
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 25048331) is (3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is CC(C)(C)C(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The InChIKey is UDTRPSVCMCMMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO5S/c1-19(2,3)17(23)11-27-18(24)12-4-6-13(7-5-12)22-28(25,26)14-8-9-15(20)16(21)10-14/h4-10,22H,11H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
(3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 411.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 25048331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).