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

C20H17FN2O4S2 — CID 71170716

IUPAC5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SCc3ccc(F)cc3)nc2)cc1C(=O)O
InChIInChI=1S/C20H17FN2O4S2/c1-13-2-8-17(10-18(13)20(24)25)29(26,27)23-16-7-9-19(22-11-16)28-12-14-3-5-15(21)6-4-14/h2-11,23H,12H2,1H3,(H,24,25)
InChIKeySQMGKQASGPTQAK-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.32
Rot. Bonds7

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

5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid (PubChem CID 71170716) has the molecular formula C20H17FN2O4S2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid
PubChem CID71170716
Molecular FormulaC20H17FN2O4S2
Molecular Weight432.50 g/mol
Exact Mass432.06
IUPAC Name5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(SCc3ccc(F)cc3)nc2)cc1C(=O)O
InChIInChI=1S/C20H17FN2O4S2/c1-13-2-8-17(10-18(13)20(24)25)29(26,27)23-16-7-9-19(22-11-16)28-12-14-3-5-15(21)6-4-14/h2-11,23H,12H2,1H3,(H,24,25)
InChIKeySQMGKQASGPTQAK-UHFFFAOYSA-N
XLogP4.32
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoate
CID 143522381
5-[[6-[(3,4-difluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-propan-2-ylbenzoic acid
CID 71170481
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
2-methyl-5-[[4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 58937146
5-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfamoyl]-2-methylbenzoic acid
CID 58937182
5-[(6-fluoro-3-pyridinyl)sulfamoyl]-2-methylbenzamide
CID 103775627
5-[[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid
CID 71170487
5-[(4-fluorophenyl)sulfamoyl]-2-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 9473851
5-[(4-fluorophenyl)sulfamoyl]-2-methyl-N-(1-phenylethyl)benzamide
CID 46522983
5-[(4-fluorophenyl)sulfamoyl]-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9300111
2-methyl-5-[[4-[[2-(trifluoromethoxy)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 58937063

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid (CID 71170716) is 5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid is Cc1ccc(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-methylbenzoic acid?
The InChIKey is SQMGKQASGPTQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4S2/c1-13-2-8-17(10-18(13)20(24)25)29(26,27)23-16-7-9-19(22-11-16)28-12-14-3-5-15(21)6-4-14/h2-11,23H,12H2,1H3,(H,24,25).
What are the key properties of 5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid?
5-[[6-[(4-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfamoyl]-2-methylbenzoic acid has a molecular weight of 432.50 g/mol, XLogP of 4.32, 7 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-methylbenzoic acid is sourced from PubChem (CID 71170716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).