N-[1-[1,1-difluoro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]ethanesulfonamide

C21H22F5N3O3S — CID 73051036

IUPACN-[1-[1,1-difluoro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]ethanesulfonamide
SMILESCCC(c1ccc(C(F)(F)F)cc1)(C(O)C(F)F)n1ncc2c(NS(=O)(=O)CC)cccc21
InChIInChI=1S/C21H22F5N3O3S/c1-3-20(18(30)19(22)23,13-8-10-14(11-9-13)21(24,25)26)29-17-7-5-6-16(15(17)12-27-29)28-33(31,32)4-2/h5-12,18-19,28,30H,3-4H2,1-2H3
InChIKeyOFLUGYVSJQMIHS-UHFFFAOYSA-N
MW491.48 g/mol
LogP4.60
Rot. Bonds8

About N-[1-[1,1-difluoro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]ethanesulfonamide

N-[1-[1,1-difluoro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]ethanesulfonamide (PubChem CID 73051036) has the molecular formula C21H22F5N3O3S and a molecular weight of 491.48 g/mol. Its IUPAC name is N-[1-[1,1-difluoro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-[1,1-difluoro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]ethanesulfonamide
PubChem CID73051036
Molecular FormulaC21H22F5N3O3S
Molecular Weight491.48 g/mol
Exact Mass491.13
IUPAC NameN-[1-[1,1-difluoro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]ethanesulfonamide
SMILESCCC(c1ccc(C(F)(F)F)cc1)(C(O)C(F)F)n1ncc2c(NS(=O)(=O)CC)cccc21
InChIInChI=1S/C21H22F5N3O3S/c1-3-20(18(30)19(22)23,13-8-10-14(11-9-13)21(24,25)26)29-17-7-5-6-16(15(17)12-27-29)28-33(31,32)4-2/h5-12,18-19,28,30H,3-4H2,1-2H3
InChIKeyOFLUGYVSJQMIHS-UHFFFAOYSA-N
XLogP4.60
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 54.60
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-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]ethanesulfonamide?
The IUPAC name of N-[1-[1,1-difluoro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]ethanesulfonamide (CID 73051036) is N-[1-[1,1-difluoro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[1-[1,1-difluoro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]ethanesulfonamide?
The canonical SMILES for N-[1-[1,1-difluoro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]ethanesulfonamide is CCC(c1ccc(C(F)(F)F)cc1)(C(O)C(F)F)n1ncc2c(NS(=O)(=O)CC)cccc21.
What is the InChIKey of N-[1-[1,1-difluoro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]ethanesulfonamide?
The InChIKey is OFLUGYVSJQMIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5N3O3S/c1-3-20(18(30)19(22)23,13-8-10-14(11-9-13)21(24,25)26)29-17-7-5-6-16(15(17)12-27-29)28-33(31,32)4-2/h5-12,18-19,28,30H,3-4H2,1-2H3.
What are the key properties of N-[1-[1,1-difluoro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]ethanesulfonamide?
N-[1-[1,1-difluoro-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]ethanesulfonamide has a molecular weight of 491.48 g/mol, XLogP of 4.60, 8 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-2-hydroxy-3-[4-(trifluoromethyl)phenyl]pentan-3-yl]indazol-4-yl]ethanesulfonamide is sourced from PubChem (CID 73051036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).