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

C22H20F2N2O4S2 — CID 71170480

IUPAC5-[[6-[(2,6-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(SCc3c(F)cccc3F)nc2)cc1C(=O)O
InChIInChI=1S/C22H20F2N2O4S2/c1-13(2)16-8-7-15(10-17(16)22(27)28)32(29,30)26-14-6-9-21(25-11-14)31-12-18-19(23)4-3-5-20(18)24/h3-11,13,26H,12H2,1-2H3,(H,27,28)
InChIKeyMGXQLOHKJXJZMM-UHFFFAOYSA-N
MW478.54 g/mol
LogP5.27
Rot. Bonds8

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

5-[[6-[(2,6-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid (PubChem CID 71170480) has the molecular formula C22H20F2N2O4S2 and a molecular weight of 478.54 g/mol. Its IUPAC name is 5-[[6-[(2,6-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name5-[[6-[(2,6-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid
PubChem CID71170480
Molecular FormulaC22H20F2N2O4S2
Molecular Weight478.54 g/mol
Exact Mass478.08
IUPAC Name5-[[6-[(2,6-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(SCc3c(F)cccc3F)nc2)cc1C(=O)O
InChIInChI=1S/C22H20F2N2O4S2/c1-13(2)16-8-7-15(10-17(16)22(27)28)32(29,30)26-14-6-9-21(25-11-14)31-12-18-19(23)4-3-5-20(18)24/h3-11,13,26H,12H2,1-2H3,(H,27,28)
InChIKeyMGXQLOHKJXJZMM-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

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(2,6-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid?
The IUPAC name of 5-[[6-[(2,6-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid (CID 71170480) is 5-[[6-[(2,6-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 5-[[6-[(2,6-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid?
The canonical SMILES for 5-[[6-[(2,6-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid is CC(C)c1ccc(S(=O)(=O)Nc2ccc(SCc3c(F)cccc3F)nc2)cc1C(=O)O.
What is the InChIKey of 5-[[6-[(2,6-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid?
The InChIKey is MGXQLOHKJXJZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O4S2/c1-13(2)16-8-7-15(10-17(16)22(27)28)32(29,30)26-14-6-9-21(25-11-14)31-12-18-19(23)4-3-5-20(18)24/h3-11,13,26H,12H2,1-2H3,(H,27,28).
What are the key properties of 5-[[6-[(2,6-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid?
5-[[6-[(2,6-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-[(2,6-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 71170480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).