2,6-difluoro-4-[1-(2-fluorophenyl)ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

C19H15F6N3O4S2 — CID 134586293

IUPAC2,6-difluoro-4-[1-(2-fluorophenyl)ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1ccccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14F3N3O2S2.C2HF3O2/c1-10(12-4-2-3-5-13(12)18)22-11-6-14(19)17(15(20)7-11)27(24,25)23-16-8-26-9-21-16;3-2(4,5)1(6)7/h2-10,22-23H,1H3;(H,6,7)
InChIKeyHXCVULITHXUKDR-UHFFFAOYSA-N
MW527.47 g/mol
LogP5.17
Rot. Bonds6

About 2,6-difluoro-4-[1-(2-fluorophenyl)ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid

2,6-difluoro-4-[1-(2-fluorophenyl)ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 134586293) has the molecular formula C19H15F6N3O4S2 and a molecular weight of 527.47 g/mol. Its IUPAC name is 2,6-difluoro-4-[1-(2-fluorophenyl)ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[1-(2-fluorophenyl)ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID134586293
Molecular FormulaC19H15F6N3O4S2
Molecular Weight527.47 g/mol
Exact Mass527.04
IUPAC Name2,6-difluoro-4-[1-(2-fluorophenyl)ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1ccccc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14F3N3O2S2.C2HF3O2/c1-10(12-4-2-3-5-13(12)18)22-11-6-14(19)17(15(20)7-11)27(24,25)23-16-8-26-9-21-16;3-2(4,5)1(6)7/h2-10,22-23H,1H3;(H,6,7)
InChIKeyHXCVULITHXUKDR-UHFFFAOYSA-N
XLogP5.17
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.47
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-difluoro-4-[1-(2-fluorophenyl)ethoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585261
2,6-difluoro-4-[1-(2-fluorophenyl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585256
5-chloro-6-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide
CID 146430499
2,4-difluoro-5-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 118121063
5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585789
5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 175233043
[5-[1-(2-fluorophenyl)ethylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 146425953
4-[[2-(azetidin-1-ylmethyl)-3-fluorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585958
2,6-difluoro-4-[[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]phenyl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585332
5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585354
3,5-dichloro-4-[1-(2-fluorophenyl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585802
5-chloro-4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585563

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[1-(2-fluorophenyl)ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,6-difluoro-4-[1-(2-fluorophenyl)ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 134586293) is 2,6-difluoro-4-[1-(2-fluorophenyl)ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,6-difluoro-4-[1-(2-fluorophenyl)ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,6-difluoro-4-[1-(2-fluorophenyl)ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is CC(Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1ccccc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 2,6-difluoro-4-[1-(2-fluorophenyl)ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is HXCVULITHXUKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S2.C2HF3O2/c1-10(12-4-2-3-5-13(12)18)22-11-6-14(19)17(15(20)7-11)27(24,25)23-16-8-26-9-21-16;3-2(4,5)1(6)7/h2-10,22-23H,1H3;(H,6,7).
What are the key properties of 2,6-difluoro-4-[1-(2-fluorophenyl)ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid?
2,6-difluoro-4-[1-(2-fluorophenyl)ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 527.47 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[1-(2-fluorophenyl)ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134586293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).