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

C16H16FN3O6S2 — CID 91183293

IUPACN-[4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(F)cc1Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C16H16FN3O6S2/c1-27(23,24)18-13-4-3-12(17)8-11(13)6-10-2-5-14(15(21)7-10)20-9-16(22)19-28(20,25)26/h2-5,7-9,18-19,21-22H,6H2,1H3
InChIKeyYAGLTLMHPYFPTA-UHFFFAOYSA-N
MW429.45 g/mol
LogP1.50
Rot. Bonds5

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

N-[4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide (PubChem CID 91183293) has the molecular formula C16H16FN3O6S2 and a molecular weight of 429.45 g/mol. Its IUPAC name is N-[4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide
PubChem CID91183293
Molecular FormulaC16H16FN3O6S2
Molecular Weight429.45 g/mol
Exact Mass429.05
IUPAC NameN-[4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(F)cc1Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C16H16FN3O6S2/c1-27(23,24)18-13-4-3-12(17)8-11(13)6-10-2-5-14(15(21)7-10)20-9-16(22)19-28(20,25)26/h2-5,7-9,18-19,21-22H,6H2,1H3
InChIKeyYAGLTLMHPYFPTA-UHFFFAOYSA-N
XLogP1.50
TPSA136.04 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 ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide (CID 91183293) is N-[4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(F)cc1Cc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1.
What is the InChIKey of N-[4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide?
The InChIKey is YAGLTLMHPYFPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O6S2/c1-27(23,24)18-13-4-3-12(17)8-11(13)6-10-2-5-14(15(21)7-10)20-9-16(22)19-28(20,25)26/h2-5,7-9,18-19,21-22H,6H2,1H3.
What are the key properties of N-[4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide?
N-[4-fluoro-2-[[3-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 1.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 91183293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).