[4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-phenylmethanesulfonamide

C22H20FN3O6S2 — CID 90979676

IUPAC[4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-phenylmethanesulfonamide
SMILESNS(=O)(=O)C(c1ccccc1)c1ccc(F)cc1Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C22H20FN3O6S2/c23-17-7-8-18(22(33(24,29)30)15-4-2-1-3-5-15)16(12-17)10-14-6-9-19(20(27)11-14)26-13-21(28)25-34(26,31)32/h1-9,11-13,22,25,27-28H,10H2,(H2,24,29,30)
InChIKeyRALKKDKKKOPUIA-UHFFFAOYSA-N
MW505.55 g/mol
LogP2.51
Rot. Bonds6

About [4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-phenylmethanesulfonamide

[4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-phenylmethanesulfonamide (PubChem CID 90979676) has the molecular formula C22H20FN3O6S2 and a molecular weight of 505.55 g/mol. Its IUPAC name is [4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-phenylmethanesulfonamide.

Molecular Properties

Compound Name[4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-phenylmethanesulfonamide
PubChem CID90979676
Molecular FormulaC22H20FN3O6S2
Molecular Weight505.55 g/mol
Exact Mass505.08
IUPAC Name[4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-phenylmethanesulfonamide
SMILESNS(=O)(=O)C(c1ccccc1)c1ccc(F)cc1Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C22H20FN3O6S2/c23-17-7-8-18(22(33(24,29)30)15-4-2-1-3-5-15)16(12-17)10-14-6-9-19(20(27)11-14)26-13-21(28)25-34(26,31)32/h1-9,11-13,22,25,27-28H,10H2,(H2,24,29,30)
InChIKeyRALKKDKKKOPUIA-UHFFFAOYSA-N
XLogP2.51
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-phenylmethanesulfonamide?
The IUPAC name of [4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-phenylmethanesulfonamide (CID 90979676) is [4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-phenylmethanesulfonamide.
What is the SMILES notation for [4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-phenylmethanesulfonamide?
The canonical SMILES for [4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-phenylmethanesulfonamide is NS(=O)(=O)C(c1ccccc1)c1ccc(F)cc1Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1.
What is the InChIKey of [4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-phenylmethanesulfonamide?
The InChIKey is RALKKDKKKOPUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O6S2/c23-17-7-8-18(22(33(24,29)30)15-4-2-1-3-5-15)16(12-17)10-14-6-9-19(20(27)11-14)26-13-21(28)25-34(26,31)32/h1-9,11-13,22,25,27-28H,10H2,(H2,24,29,30).
What are the key properties of [4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-phenylmethanesulfonamide?
[4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-phenylmethanesulfonamide has a molecular weight of 505.55 g/mol, XLogP of 2.51, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]-phenylmethanesulfonamide is sourced from PubChem (CID 90979676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).