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

C20H16F2N2O4S2 — CID 71170479

IUPAC5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SCc3ccc(F)c(F)c3)nc2)cc1C(=O)O
InChIInChI=1S/C20H16F2N2O4S2/c1-12-2-5-15(9-16(12)20(25)26)30(27,28)24-14-4-7-19(23-10-14)29-11-13-3-6-17(21)18(22)8-13/h2-10,24H,11H2,1H3,(H,25,26)
InChIKeyZXBDTWVJMJCRME-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.46
Rot. Bonds7

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

5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid (PubChem CID 71170479) has the molecular formula C20H16F2N2O4S2 and a molecular weight of 450.49 g/mol. Its IUPAC name is 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid
PubChem CID71170479
Molecular FormulaC20H16F2N2O4S2
Molecular Weight450.49 g/mol
Exact Mass450.05
IUPAC Name5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SCc3ccc(F)c(F)c3)nc2)cc1C(=O)O
InChIInChI=1S/C20H16F2N2O4S2/c1-12-2-5-15(9-16(12)20(25)26)30(27,28)24-14-4-7-19(23-10-14)29-11-13-3-6-17(21)18(22)8-13/h2-10,24H,11H2,1H3,(H,25,26)
InChIKeyZXBDTWVJMJCRME-UHFFFAOYSA-N
XLogP4.46
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid (CID 71170479) is 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid is Cc1ccc(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-methylbenzoic acid?
The InChIKey is ZXBDTWVJMJCRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O4S2/c1-12-2-5-15(9-16(12)20(25)26)30(27,28)24-14-4-7-19(23-10-14)29-11-13-3-6-17(21)18(22)8-13/h2-10,24H,11H2,1H3,(H,25,26).
What are the key properties of 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid?
5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid has a molecular weight of 450.49 g/mol, XLogP of 4.46, 7 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-methylbenzoic acid is sourced from PubChem (CID 71170479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).