5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid

C22H20F2N2O4S2 — CID 71170481

IUPAC5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(SCc3ccc(F)c(F)c3)nc2)cc1C(=O)O
InChIInChI=1S/C22H20F2N2O4S2/c1-13(2)17-6-5-16(10-18(17)22(27)28)32(29,30)26-15-4-8-21(25-11-15)31-12-14-3-7-19(23)20(24)9-14/h3-11,13,26H,12H2,1-2H3,(H,27,28)
InChIKeyZVPMWLWTWULOTK-UHFFFAOYSA-N
MW478.54 g/mol
LogP5.27
Rot. Bonds8

About 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid

5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid (PubChem CID 71170481) has the molecular formula C22H20F2N2O4S2 and a molecular weight of 478.54 g/mol. Its IUPAC name is 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid
PubChem CID71170481
Molecular FormulaC22H20F2N2O4S2
Molecular Weight478.54 g/mol
Exact Mass478.08
IUPAC Name5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(SCc3ccc(F)c(F)c3)nc2)cc1C(=O)O
InChIInChI=1S/C22H20F2N2O4S2/c1-13(2)17-6-5-16(10-18(17)22(27)28)32(29,30)26-15-4-8-21(25-11-15)31-12-14-3-7-19(23)20(24)9-14/h3-11,13,26H,12H2,1-2H3,(H,27,28)
InChIKeyZVPMWLWTWULOTK-UHFFFAOYSA-N
XLogP5.27
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid with MolForge

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Related Compounds

methyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate
CID 143522381
5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid
CID 71170716
methyl 5-[[6-[(2,6-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate
CID 71170713
5-[[6-(4-ethylphenyl)-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid
CID 69440425
5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid
CID 71170487
2-ethoxy-5-[(2-methylpyrimidin-5-yl)sulfamoyl]benzoic acid
CID 154746500
5-[(3,4-difluorophenyl)sulfonylamino]-2-[2-(dimethylamino)ethyl-ethylamino]pyridine-3-carboxylic acid
CID 53056671
N-[1-(3,4-difluorophenyl)ethyl]-5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzamide
CID 43010637
N-(3,4-difluorophenyl)-4-propan-2-ylbenzenesulfonamide
CID 4797328
N-[6-(benzylamino)-3-pyridinyl]-4-fluoro-3-methylbenzenesulfonamide
CID 113011508
2-hydroxy-5-[[4-(2-phenylethyl)phenyl]sulfamoyl]benzoic acid
CID 72695676
5-[(6-fluoro-3-pyridinyl)sulfamoyl]-2-methylbenzamide
CID 103775627

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid?
The IUPAC name of 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid (CID 71170481) is 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid?
The canonical SMILES for 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid is CC(C)c1ccc(S(=O)(=O)Nc2ccc(SCc3ccc(F)c(F)c3)nc2)cc1C(=O)O.
What is the InChIKey of 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid?
The InChIKey is ZVPMWLWTWULOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4S2/c1-13(2)17-6-5-16(10-18(17)22(27)28)32(29,30)26-15-4-8-21(25-11-15)31-12-14-3-7-19(23)20(24)9-14/h3-11,13,26H,12H2,1-2H3,(H,27,28).
What are the key properties of 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid?
5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid has a molecular weight of 478.54 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 71170481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).