N-[3-(2-tert-butyl-5-pyridazin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C23H19F3N4O2S2 — CID 86293593

IUPACN-[3-(2-tert-butyl-5-pyridazin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnnc2)s1
InChIInChI=1S/C23H19F3N4O2S2/c1-23(2,3)22-29-19(20(33-22)13-10-11-27-28-12-13)14-6-4-9-17(18(14)26)30-34(31,32)21-15(24)7-5-8-16(21)25/h4-12,30H,1-3H3
InChIKeyMXOUOSPIKFABBB-UHFFFAOYSA-N
MW504.56 g/mol
LogP5.78
Rot. Bonds5

About N-[3-(2-tert-butyl-5-pyridazin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-(2-tert-butyl-5-pyridazin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 86293593) has the molecular formula C23H19F3N4O2S2 and a molecular weight of 504.56 g/mol. Its IUPAC name is N-[3-(2-tert-butyl-5-pyridazin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-tert-butyl-5-pyridazin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
PubChem CID86293593
Molecular FormulaC23H19F3N4O2S2
Molecular Weight504.56 g/mol
Exact Mass504.09
IUPAC NameN-[3-(2-tert-butyl-5-pyridazin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESCC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnnc2)s1
InChIInChI=1S/C23H19F3N4O2S2/c1-23(2,3)22-29-19(20(33-22)13-10-11-27-28-12-13)14-6-4-9-17(18(14)26)30-34(31,32)21-15(24)7-5-8-16(21)25/h4-12,30H,1-3H3
InChIKeyMXOUOSPIKFABBB-UHFFFAOYSA-N
XLogP5.78
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-tert-butyl-5-pyridazin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-(2-tert-butyl-5-pyridazin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 86293593) is N-[3-(2-tert-butyl-5-pyridazin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(2-tert-butyl-5-pyridazin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-(2-tert-butyl-5-pyridazin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnnc2)s1.
What is the InChIKey of N-[3-(2-tert-butyl-5-pyridazin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is MXOUOSPIKFABBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2S2/c1-23(2,3)22-29-19(20(33-22)13-10-11-27-28-12-13)14-6-4-9-17(18(14)26)30-34(31,32)21-15(24)7-5-8-16(21)25/h4-12,30H,1-3H3.
What are the key properties of N-[3-(2-tert-butyl-5-pyridazin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
N-[3-(2-tert-butyl-5-pyridazin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 504.56 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-tert-butyl-5-pyridazin-4-yl-1,3-thiazol-4-yl)-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 86293593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).