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

C15H11F4N3O6S2 — CID 166165227

IUPACN-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C1CN(c2c(O)cc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C15H11F4N3O6S2/c16-11-5-9(6-12(23)14(11)22-7-13(24)21-30(22,27)28)20-29(25,26)10-3-1-8(2-4-10)15(17,18)19/h1-6,20,23H,7H2,(H,21,24)
InChIKeyPZIMGZRKHHQCQW-UHFFFAOYSA-N
MW469.39 g/mol
LogP1.53
Rot. Bonds4

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

N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 166165227) has the molecular formula C15H11F4N3O6S2 and a molecular weight of 469.39 g/mol. Its IUPAC name is N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID166165227
Molecular FormulaC15H11F4N3O6S2
Molecular Weight469.39 g/mol
Exact Mass469.00
IUPAC NameN-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C1CN(c2c(O)cc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C15H11F4N3O6S2/c16-11-5-9(6-12(23)14(11)22-7-13(24)21-30(22,27)28)20-29(25,26)10-3-1-8(2-4-10)15(17,18)19/h1-6,20,23H,7H2,(H,21,24)
InChIKeyPZIMGZRKHHQCQW-UHFFFAOYSA-N
XLogP1.53
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 51.53
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-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 166165227) is N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide is O=C1CN(c2c(O)cc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2F)S(=O)(=O)N1.
What is the InChIKey of N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PZIMGZRKHHQCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N3O6S2/c16-11-5-9(6-12(23)14(11)22-7-13(24)21-30(22,27)28)20-29(25,26)10-3-1-8(2-4-10)15(17,18)19/h1-6,20,23H,7H2,(H,21,24).
What are the key properties of N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 469.39 g/mol, XLogP of 1.53, 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-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 166165227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).