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

C22H21FN2O4S2 — CID 71170477

IUPAC5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(SCc3ccc(F)cc3)nc2)cc1C(=O)O
InChIInChI=1S/C22H21FN2O4S2/c1-14(2)19-9-8-18(11-20(19)22(26)27)31(28,29)25-17-7-10-21(24-12-17)30-13-15-3-5-16(23)6-4-15/h3-12,14,25H,13H2,1-2H3,(H,26,27)
InChIKeyJFHRCPGLQGKRHM-UHFFFAOYSA-N
MW460.55 g/mol
LogP5.14
Rot. Bonds8

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

5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid (PubChem CID 71170477) has the molecular formula C22H21FN2O4S2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid
PubChem CID71170477
Molecular FormulaC22H21FN2O4S2
Molecular Weight460.55 g/mol
Exact Mass460.09
IUPAC Name5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(SCc3ccc(F)cc3)nc2)cc1C(=O)O
InChIInChI=1S/C22H21FN2O4S2/c1-14(2)19-9-8-18(11-20(19)22(26)27)31(28,29)25-17-7-10-21(24-12-17)30-13-15-3-5-16(23)6-4-15/h3-12,14,25H,13H2,1-2H3,(H,26,27)
InChIKeyJFHRCPGLQGKRHM-UHFFFAOYSA-N
XLogP5.14
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid?
The IUPAC name of 5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid (CID 71170477) is 5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid?
The canonical SMILES for 5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid is CC(C)c1ccc(S(=O)(=O)Nc2ccc(SCc3ccc(F)cc3)nc2)cc1C(=O)O.
What is the InChIKey of 5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid?
The InChIKey is JFHRCPGLQGKRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S2/c1-14(2)19-9-8-18(11-20(19)22(26)27)31(28,29)25-17-7-10-21(24-12-17)30-13-15-3-5-16(23)6-4-15/h3-12,14,25H,13H2,1-2H3,(H,26,27).
What are the key properties of 5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid?
5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid has a molecular weight of 460.55 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 71170477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).