N-[1-[1,1-difluoro-4-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-3-yl]indazol-4-yl]ethanesulfonamide

C22H24F5N3O3S — CID 118195029

IUPACN-[1-[1,1-difluoro-4-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-3-yl]indazol-4-yl]ethanesulfonamide
SMILESCCC(O)C(CC(F)F)(c1ccc(C(F)(F)F)cc1)n1ncc2c(NS(=O)(=O)CC)cccc21
InChIInChI=1S/C22H24F5N3O3S/c1-3-19(31)21(12-20(23)24,14-8-10-15(11-9-14)22(25,26)27)30-18-7-5-6-17(16(18)13-28-30)29-34(32,33)4-2/h5-11,13,19-20,29,31H,3-4,12H2,1-2H3
InChIKeyPDASYKAAUJGLFX-UHFFFAOYSA-N
MW505.51 g/mol
LogP4.99
Rot. Bonds9

About N-[1-[1,1-difluoro-4-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-3-yl]indazol-4-yl]ethanesulfonamide

N-[1-[1,1-difluoro-4-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-3-yl]indazol-4-yl]ethanesulfonamide (PubChem CID 118195029) has the molecular formula C22H24F5N3O3S and a molecular weight of 505.51 g/mol. Its IUPAC name is N-[1-[1,1-difluoro-4-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-3-yl]indazol-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-[1,1-difluoro-4-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-3-yl]indazol-4-yl]ethanesulfonamide
PubChem CID118195029
Molecular FormulaC22H24F5N3O3S
Molecular Weight505.51 g/mol
Exact Mass505.15
IUPAC NameN-[1-[1,1-difluoro-4-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-3-yl]indazol-4-yl]ethanesulfonamide
SMILESCCC(O)C(CC(F)F)(c1ccc(C(F)(F)F)cc1)n1ncc2c(NS(=O)(=O)CC)cccc21
InChIInChI=1S/C22H24F5N3O3S/c1-3-19(31)21(12-20(23)24,14-8-10-15(11-9-14)22(25,26)27)30-18-7-5-6-17(16(18)13-28-30)29-34(32,33)4-2/h5-11,13,19-20,29,31H,3-4,12H2,1-2H3
InChIKeyPDASYKAAUJGLFX-UHFFFAOYSA-N
XLogP4.99
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1,1-difluoro-4-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-3-yl]indazol-4-yl]ethanesulfonamide?
The IUPAC name of N-[1-[1,1-difluoro-4-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-3-yl]indazol-4-yl]ethanesulfonamide (CID 118195029) is N-[1-[1,1-difluoro-4-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-3-yl]indazol-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[1-[1,1-difluoro-4-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-3-yl]indazol-4-yl]ethanesulfonamide?
The canonical SMILES for N-[1-[1,1-difluoro-4-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-3-yl]indazol-4-yl]ethanesulfonamide is CCC(O)C(CC(F)F)(c1ccc(C(F)(F)F)cc1)n1ncc2c(NS(=O)(=O)CC)cccc21.
What is the InChIKey of N-[1-[1,1-difluoro-4-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-3-yl]indazol-4-yl]ethanesulfonamide?
The InChIKey is PDASYKAAUJGLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F5N3O3S/c1-3-19(31)21(12-20(23)24,14-8-10-15(11-9-14)22(25,26)27)30-18-7-5-6-17(16(18)13-28-30)29-34(32,33)4-2/h5-11,13,19-20,29,31H,3-4,12H2,1-2H3.
What are the key properties of N-[1-[1,1-difluoro-4-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-3-yl]indazol-4-yl]ethanesulfonamide?
N-[1-[1,1-difluoro-4-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-3-yl]indazol-4-yl]ethanesulfonamide has a molecular weight of 505.51 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1,1-difluoro-4-hydroxy-3-[4-(trifluoromethyl)phenyl]hexan-3-yl]indazol-4-yl]ethanesulfonamide is sourced from PubChem (CID 118195029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).