N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-methylbenzenesulfonamide

C15H14FN3O6S2 — CID 166165237

IUPACN-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)cc1
InChIInChI=1S/C15H14FN3O6S2/c1-9-2-4-11(5-3-9)26(22,23)17-10-6-12(16)15(13(20)7-10)19-8-14(21)18-27(19,24)25/h2-7,17,20H,8H2,1H3,(H,18,21)
InChIKeyQJLXHYIMOAVMNF-UHFFFAOYSA-N
MW415.42 g/mol
LogP0.82
Rot. Bonds4

About N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-methylbenzenesulfonamide

N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 166165237) has the molecular formula C15H14FN3O6S2 and a molecular weight of 415.42 g/mol. Its IUPAC name is N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-methylbenzenesulfonamide
PubChem CID166165237
Molecular FormulaC15H14FN3O6S2
Molecular Weight415.42 g/mol
Exact Mass415.03
IUPAC NameN-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)cc1
InChIInChI=1S/C15H14FN3O6S2/c1-9-2-4-11(5-3-9)26(22,23)17-10-6-12(16)15(13(20)7-10)19-8-14(21)18-27(19,24)25/h2-7,17,20H,8H2,1H3,(H,18,21)
InChIKeyQJLXHYIMOAVMNF-UHFFFAOYSA-N
XLogP0.82
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-methylbenzenesulfonamide (CID 166165237) is N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)cc1.
What is the InChIKey of N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is QJLXHYIMOAVMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O6S2/c1-9-2-4-11(5-3-9)26(22,23)17-10-6-12(16)15(13(20)7-10)19-8-14(21)18-27(19,24)25/h2-7,17,20H,8H2,1H3,(H,18,21).
What are the key properties of N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-methylbenzenesulfonamide?
N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 415.42 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 166165237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).