N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide

C19H21F3N4O4S — CID 45381933

IUPACN-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C(F)(F)F)[nH]nc3c2)c1
InChIInChI=1S/C19H21F3N4O4S/c1-31(28,29)26-13-4-2-3-12(9-13)17(27)11-23-7-8-30-14-5-6-15-16(10-14)24-25-18(15)19(20,21)22/h2-6,9-10,17,23,26-27H,7-8,11H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyYVTXEXNEHZPROY-KRWDZBQOSA-N
MW458.46 g/mol
LogP2.66
Rot. Bonds9

About N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide

N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide (PubChem CID 45381933) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide
PubChem CID45381933
Molecular FormulaC19H21F3N4O4S
Molecular Weight458.46 g/mol
Exact Mass458.12
IUPAC NameN-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C(F)(F)F)[nH]nc3c2)c1
InChIInChI=1S/C19H21F3N4O4S/c1-31(28,29)26-13-4-2-3-12(9-13)17(27)11-23-7-8-30-14-5-6-15-16(10-14)24-25-18(15)19(20,21)22/h2-6,9-10,17,23,26-27H,7-8,11H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyYVTXEXNEHZPROY-KRWDZBQOSA-N
XLogP2.66
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide (CID 45381933) is N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C(F)(F)F)[nH]nc3c2)c1.
What is the InChIKey of N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide?
The InChIKey is YVTXEXNEHZPROY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21F3N4O4S/c1-31(28,29)26-13-4-2-3-12(9-13)17(27)11-23-7-8-30-14-5-6-15-16(10-14)24-25-18(15)19(20,21)22/h2-6,9-10,17,23,26-27H,7-8,11H2,1H3,(H,24,25)/t17-/m0/s1.
What are the key properties of N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide?
N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide has a molecular weight of 458.46 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 45381933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).