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

C17H18FN3O6S2 — CID 91115652

IUPACN-[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-5-methylphenyl]methanesulfonamide
SMILESCc1ccc(Cc2cc(O)c(N3C=C(O)NS3(=O)=O)c(F)c2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C17H18FN3O6S2/c1-10-3-4-12(14(5-10)19-28(2,24)25)6-11-7-13(18)17(15(22)8-11)21-9-16(23)20-29(21,26)27/h3-5,7-9,19-20,22-23H,6H2,1-2H3
InChIKeyRIVBVHCUIKSXPQ-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.81
Rot. Bonds5

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

N-[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-5-methylphenyl]methanesulfonamide (PubChem CID 91115652) has the molecular formula C17H18FN3O6S2 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-5-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-5-methylphenyl]methanesulfonamide
PubChem CID91115652
Molecular FormulaC17H18FN3O6S2
Molecular Weight443.48 g/mol
Exact Mass443.06
IUPAC NameN-[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-5-methylphenyl]methanesulfonamide
SMILESCc1ccc(Cc2cc(O)c(N3C=C(O)NS3(=O)=O)c(F)c2)c(NS(C)(=O)=O)c1
InChIInChI=1S/C17H18FN3O6S2/c1-10-3-4-12(14(5-10)19-28(2,24)25)6-11-7-13(18)17(15(22)8-11)21-9-16(23)20-29(21,26)27/h3-5,7-9,19-20,22-23H,6H2,1-2H3
InChIKeyRIVBVHCUIKSXPQ-UHFFFAOYSA-N
XLogP1.81
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-5-methylphenyl]methanesulfonamide?
The IUPAC name of N-[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-5-methylphenyl]methanesulfonamide (CID 91115652) is N-[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-5-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-5-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-5-methylphenyl]methanesulfonamide is Cc1ccc(Cc2cc(O)c(N3C=C(O)NS3(=O)=O)c(F)c2)c(NS(C)(=O)=O)c1.
What is the InChIKey of N-[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-5-methylphenyl]methanesulfonamide?
The InChIKey is RIVBVHCUIKSXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O6S2/c1-10-3-4-12(14(5-10)19-28(2,24)25)6-11-7-13(18)17(15(22)8-11)21-9-16(23)20-29(21,26)27/h3-5,7-9,19-20,22-23H,6H2,1-2H3.
What are the key properties of N-[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-5-methylphenyl]methanesulfonamide?
N-[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-5-methylphenyl]methanesulfonamide has a molecular weight of 443.48 g/mol, XLogP of 1.81, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-fluoro-5-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-5-methylphenyl]methanesulfonamide is sourced from PubChem (CID 91115652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).