(4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

C20H14F3NO4S — CID 25036611

IUPAC(4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESO=C(OCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H14F3NO4S/c21-15-5-1-13(2-6-15)12-28-20(25)14-3-7-16(8-4-14)24-29(26,27)17-9-10-18(22)19(23)11-17/h1-11,24H,12H2
InChIKeyUBLVLPFMABNZRV-UHFFFAOYSA-N
MW421.40 g/mol
LogP4.26
Rot. Bonds6

About (4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate

(4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 25036611) has the molecular formula C20H14F3NO4S and a molecular weight of 421.40 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
PubChem CID25036611
Molecular FormulaC20H14F3NO4S
Molecular Weight421.40 g/mol
Exact Mass421.06
IUPAC Name(4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESO=C(OCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H14F3NO4S/c21-15-5-1-13(2-6-15)12-28-20(25)14-3-7-16(8-4-14)24-29(26,27)17-9-10-18(22)19(23)11-17/h1-11,24H,12H2
InChIKeyUBLVLPFMABNZRV-UHFFFAOYSA-N
XLogP4.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 25048762
propyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 22774734
(3,3-dimethyl-2-oxobutyl) 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25048331
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-2-(4-fluorophenyl)acetamide
CID 51549535
4-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 27256677
ethyl 4-[(4-fluorophenyl)sulfonylamino]benzoate
CID 796321
3,4-difluoro-N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]benzenesulfonamide
CID 25335648
N-cyclopropyl-4-[(3,4-difluorophenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]benzamide
CID 26426471
(4-carbamoylphenyl)methyl 3-[(4-chlorophenyl)sulfamoyl]benzoate
CID 43039119
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25043064
4-[(3,4-difluorophenyl)sulfonylamino]-N-methylbenzamide
CID 25335198
3-pyrazol-1-ylpropyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 86900926

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The IUPAC name of (4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 25036611) is (4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for (4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for (4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is O=C(OCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of (4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The InChIKey is UBLVLPFMABNZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3NO4S/c21-15-5-1-13(2-6-15)12-28-20(25)14-3-7-16(8-4-14)24-29(26,27)17-9-10-18(22)19(23)11-17/h1-11,24H,12H2.
What are the key properties of (4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate?
(4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 421.40 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 4-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 25036611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).