N-[1-[1-amino-1-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-fluoroindazol-4-yl]methanesulfonamide

C18H20F6N4O3S2 — CID 118200094

IUPACN-[1-[1-amino-1-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-fluoroindazol-4-yl]methanesulfonamide
SMILESCCC(c1ccc(S(F)(F)(F)(F)F)cc1)(C(N)O)n1ncc2c(NS(C)(=O)=O)cc(F)cc21
InChIInChI=1S/C18H20F6N4O3S2/c1-3-18(17(25)29,11-4-6-13(7-5-11)33(20,21,22,23)24)28-16-9-12(19)8-15(14(16)10-26-28)27-32(2,30)31/h4-10,17,27,29H,3,25H2,1-2H3
InChIKeyMWSBBXIPOOIBQB-UHFFFAOYSA-N
MW518.51 g/mol
LogP4.64
Rot. Bonds7

About N-[1-[1-amino-1-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-fluoroindazol-4-yl]methanesulfonamide

N-[1-[1-amino-1-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-fluoroindazol-4-yl]methanesulfonamide (PubChem CID 118200094) has the molecular formula C18H20F6N4O3S2 and a molecular weight of 518.51 g/mol. Its IUPAC name is N-[1-[1-amino-1-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-fluoroindazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[1-amino-1-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-fluoroindazol-4-yl]methanesulfonamide
PubChem CID118200094
Molecular FormulaC18H20F6N4O3S2
Molecular Weight518.51 g/mol
Exact Mass518.09
IUPAC NameN-[1-[1-amino-1-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-fluoroindazol-4-yl]methanesulfonamide
SMILESCCC(c1ccc(S(F)(F)(F)(F)F)cc1)(C(N)O)n1ncc2c(NS(C)(=O)=O)cc(F)cc21
InChIInChI=1S/C18H20F6N4O3S2/c1-3-18(17(25)29,11-4-6-13(7-5-11)33(20,21,22,23)24)28-16-9-12(19)8-15(14(16)10-26-28)27-32(2,30)31/h4-10,17,27,29H,3,25H2,1-2H3
InChIKeyMWSBBXIPOOIBQB-UHFFFAOYSA-N
XLogP4.64
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-amino-1-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-fluoroindazol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[1-amino-1-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-fluoroindazol-4-yl]methanesulfonamide (CID 118200094) is N-[1-[1-amino-1-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-fluoroindazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[1-amino-1-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-fluoroindazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[1-amino-1-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-fluoroindazol-4-yl]methanesulfonamide is CCC(c1ccc(S(F)(F)(F)(F)F)cc1)(C(N)O)n1ncc2c(NS(C)(=O)=O)cc(F)cc21.
What is the InChIKey of N-[1-[1-amino-1-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-fluoroindazol-4-yl]methanesulfonamide?
The InChIKey is MWSBBXIPOOIBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N4O3S2/c1-3-18(17(25)29,11-4-6-13(7-5-11)33(20,21,22,23)24)28-16-9-12(19)8-15(14(16)10-26-28)27-32(2,30)31/h4-10,17,27,29H,3,25H2,1-2H3.
What are the key properties of N-[1-[1-amino-1-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-fluoroindazol-4-yl]methanesulfonamide?
N-[1-[1-amino-1-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-fluoroindazol-4-yl]methanesulfonamide has a molecular weight of 518.51 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-amino-1-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]butan-2-yl]-6-fluoroindazol-4-yl]methanesulfonamide is sourced from PubChem (CID 118200094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).