2,4-difluoro-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide

C17H12F5N3O4S3 — CID 66610552

IUPAC2,4-difluoro-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2cnc(CNS(=O)(=O)C(F)(F)F)s2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C17H12F5N3O4S3/c18-11-3-6-15(13(19)7-11)31(26,27)25-12-4-1-10(2-5-12)14-8-23-16(30-14)9-24-32(28,29)17(20,21)22/h1-8,24-25H,9H2
InChIKeySBWZHWSEDWQTKJ-UHFFFAOYSA-N
MW513.49 g/mol
LogP3.83
Rot. Bonds7

About 2,4-difluoro-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide

2,4-difluoro-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 66610552) has the molecular formula C17H12F5N3O4S3 and a molecular weight of 513.49 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide
PubChem CID66610552
Molecular FormulaC17H12F5N3O4S3
Molecular Weight513.49 g/mol
Exact Mass512.99
IUPAC Name2,4-difluoro-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2cnc(CNS(=O)(=O)C(F)(F)F)s2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C17H12F5N3O4S3/c18-11-3-6-15(13(19)7-11)31(26,27)25-12-4-1-10(2-5-12)14-8-23-16(30-14)9-24-32(28,29)17(20,21)22/h1-8,24-25H,9H2
InChIKeySBWZHWSEDWQTKJ-UHFFFAOYSA-N
XLogP3.83
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide (CID 66610552) is 2,4-difluoro-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-c2cnc(CNS(=O)(=O)C(F)(F)F)s2)cc1)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is SBWZHWSEDWQTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N3O4S3/c18-11-3-6-15(13(19)7-11)31(26,27)25-12-4-1-10(2-5-12)14-8-23-16(30-14)9-24-32(28,29)17(20,21)22/h1-8,24-25H,9H2.
What are the key properties of 2,4-difluoro-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide?
2,4-difluoro-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 513.49 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-[2-[(trifluoromethylsulfonylamino)methyl]-1,3-thiazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 66610552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).