5-[(3-fluorophenyl)sulfamoyl]-2-(4-methoxyphenyl)sulfanylbenzoic acid

C20H16FNO5S2 — CID 139368811

IUPAC5-[(3-fluorophenyl)sulfamoyl]-2-(4-methoxyphenyl)sulfanylbenzoic acid
SMILESCOc1ccc(Sc2ccc(S(=O)(=O)Nc3cccc(F)c3)cc2C(=O)O)cc1
InChIInChI=1S/C20H16FNO5S2/c1-27-15-5-7-16(8-6-15)28-19-10-9-17(12-18(19)20(23)24)29(25,26)22-14-4-2-3-13(21)11-14/h2-12,22H,1H3,(H,23,24)
InChIKeyCENRKATUCBFTKY-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.48
Rot. Bonds7

About 5-[(3-fluorophenyl)sulfamoyl]-2-(4-methoxyphenyl)sulfanylbenzoic acid

5-[(3-fluorophenyl)sulfamoyl]-2-(4-methoxyphenyl)sulfanylbenzoic acid (PubChem CID 139368811) has the molecular formula C20H16FNO5S2 and a molecular weight of 433.48 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)sulfamoyl]-2-(4-methoxyphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name5-[(3-fluorophenyl)sulfamoyl]-2-(4-methoxyphenyl)sulfanylbenzoic acid
PubChem CID139368811
Molecular FormulaC20H16FNO5S2
Molecular Weight433.48 g/mol
Exact Mass433.05
IUPAC Name5-[(3-fluorophenyl)sulfamoyl]-2-(4-methoxyphenyl)sulfanylbenzoic acid
SMILESCOc1ccc(Sc2ccc(S(=O)(=O)Nc3cccc(F)c3)cc2C(=O)O)cc1
InChIInChI=1S/C20H16FNO5S2/c1-27-15-5-7-16(8-6-15)28-19-10-9-17(12-18(19)20(23)24)29(25,26)22-14-4-2-3-13(21)11-14/h2-12,22H,1H3,(H,23,24)
InChIKeyCENRKATUCBFTKY-UHFFFAOYSA-N
XLogP4.48
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 26579550
4-methoxy-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 836468
2-carboxy-4-[(4-methoxyphenyl)sulfonylamino]phenolate
CID 54710152
2,3-dichloro-5-[(3-fluorophenyl)sulfamoyl]benzoic acid
CID 71882393
N-[5-[(3-fluorophenyl)sulfamoyl]-2-methoxyphenyl]acetamide
CID 6460904
2-(3-fluorophenyl)sulfanyl-4-methoxybenzoic acid
CID 81309333
2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46292269
2-chloro-5-[[4-(4-methoxyanilino)phenyl]sulfamoyl]benzoic acid
CID 58937137
2-(benzenesulfonyloxy)-5-[(4-methoxyphenyl)sulfamoyl]benzoic acid
CID 45475412
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183
3-fluoro-N-[4-methoxy-3-(4-methoxyphenoxy)phenyl]benzenesulfonamide
CID 24621918
4-methoxy-N-phenylbenzenesulfonamide
CID 835273

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)sulfamoyl]-2-(4-methoxyphenyl)sulfanylbenzoic acid?
The IUPAC name of 5-[(3-fluorophenyl)sulfamoyl]-2-(4-methoxyphenyl)sulfanylbenzoic acid (CID 139368811) is 5-[(3-fluorophenyl)sulfamoyl]-2-(4-methoxyphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 5-[(3-fluorophenyl)sulfamoyl]-2-(4-methoxyphenyl)sulfanylbenzoic acid?
The canonical SMILES for 5-[(3-fluorophenyl)sulfamoyl]-2-(4-methoxyphenyl)sulfanylbenzoic acid is COc1ccc(Sc2ccc(S(=O)(=O)Nc3cccc(F)c3)cc2C(=O)O)cc1.
What is the InChIKey of 5-[(3-fluorophenyl)sulfamoyl]-2-(4-methoxyphenyl)sulfanylbenzoic acid?
The InChIKey is CENRKATUCBFTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO5S2/c1-27-15-5-7-16(8-6-15)28-19-10-9-17(12-18(19)20(23)24)29(25,26)22-14-4-2-3-13(21)11-14/h2-12,22H,1H3,(H,23,24).
What are the key properties of 5-[(3-fluorophenyl)sulfamoyl]-2-(4-methoxyphenyl)sulfanylbenzoic acid?
5-[(3-fluorophenyl)sulfamoyl]-2-(4-methoxyphenyl)sulfanylbenzoic acid has a molecular weight of 433.48 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)sulfamoyl]-2-(4-methoxyphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 139368811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).