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

C16H16FN3O6S2 — CID 91145109

IUPAC[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccccc1Cc1cc(O)c(N2C=C(O)NS2(=O)=O)c(F)c1
InChIInChI=1S/C16H16FN3O6S2/c17-13-6-10(5-11-3-1-2-4-12(11)9-27(18,23)24)7-14(21)16(13)20-8-15(22)19-28(20,25)26/h1-4,6-8,19,21-22H,5,9H2,(H2,18,23,24)
InChIKeyOKBCLOANOUXIOS-UHFFFAOYSA-N
MW429.45 g/mol
LogP0.92
Rot. Bonds5

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

[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide (PubChem CID 91145109) has the molecular formula C16H16FN3O6S2 and a molecular weight of 429.45 g/mol. Its IUPAC name is [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide
PubChem CID91145109
Molecular FormulaC16H16FN3O6S2
Molecular Weight429.45 g/mol
Exact Mass429.05
IUPAC Name[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccccc1Cc1cc(O)c(N2C=C(O)NS2(=O)=O)c(F)c1
InChIInChI=1S/C16H16FN3O6S2/c17-13-6-10(5-11-3-1-2-4-12(11)9-27(18,23)24)7-14(21)16(13)20-8-15(22)19-28(20,25)26/h1-4,6-8,19,21-22H,5,9H2,(H2,18,23,24)
InChIKeyOKBCLOANOUXIOS-UHFFFAOYSA-N
XLogP0.92
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide?
The IUPAC name of [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide (CID 91145109) is [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide is NS(=O)(=O)Cc1ccccc1Cc1cc(O)c(N2C=C(O)NS2(=O)=O)c(F)c1.
What is the InChIKey of [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide?
The InChIKey is OKBCLOANOUXIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O6S2/c17-13-6-10(5-11-3-1-2-4-12(11)9-27(18,23)24)7-14(21)16(13)20-8-15(22)19-28(20,25)26/h1-4,6-8,19,21-22H,5,9H2,(H2,18,23,24).
What are the key properties of [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide?
[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide has a molecular weight of 429.45 g/mol, XLogP of 0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 91145109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).