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

C18H20FN3O6S2 — CID 166165238

IUPAC4-tert-butyl-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)cc1
InChIInChI=1S/C18H20FN3O6S2/c1-18(2,3)11-4-6-13(7-5-11)29(25,26)20-12-8-14(19)17(15(23)9-12)22-10-16(24)21-30(22,27)28/h4-9,20,23H,10H2,1-3H3,(H,21,24)
InChIKeyNHPZRZPKRNNSFF-UHFFFAOYSA-N
MW457.51 g/mol
LogP1.81
Rot. Bonds4

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

4-tert-butyl-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide (PubChem CID 166165238) has the molecular formula C18H20FN3O6S2 and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide
PubChem CID166165238
Molecular FormulaC18H20FN3O6S2
Molecular Weight457.51 g/mol
Exact Mass457.08
IUPAC Name4-tert-butyl-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)cc1
InChIInChI=1S/C18H20FN3O6S2/c1-18(2,3)11-4-6-13(7-5-11)29(25,26)20-12-8-14(19)17(15(23)9-12)22-10-16(24)21-30(22,27)28/h4-9,20,23H,10H2,1-3H3,(H,21,24)
InChIKeyNHPZRZPKRNNSFF-UHFFFAOYSA-N
XLogP1.81
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide (CID 166165238) is 4-tert-butyl-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide?
The InChIKey is NHPZRZPKRNNSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O6S2/c1-18(2,3)11-4-6-13(7-5-11)29(25,26)20-12-8-14(19)17(15(23)9-12)22-10-16(24)21-30(22,27)28/h4-9,20,23H,10H2,1-3H3,(H,21,24).
What are the key properties of 4-tert-butyl-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide has a molecular weight of 457.51 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 166165238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).