N-[3-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide

C22H28N4O4S — CID 45280021

IUPACN-[3-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C4CCC4)[nH]nc3c2)c1
InChIInChI=1S/C22H28N4O4S/c1-31(28,29)26-17-7-3-6-16(12-17)21(27)14-23-10-11-30-18-8-9-19-20(13-18)24-25-22(19)15-4-2-5-15/h3,6-9,12-13,15,21,23,26-27H,2,4-5,10-11,14H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyVTBFNPMSMPHALX-NRFANRHFSA-N
MW444.56 g/mol
LogP2.90
Rot. Bonds10

About N-[3-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide

N-[3-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (PubChem CID 45280021) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[3-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
PubChem CID45280021
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN-[3-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C4CCC4)[nH]nc3c2)c1
InChIInChI=1S/C22H28N4O4S/c1-31(28,29)26-17-7-3-6-16(12-17)21(27)14-23-10-11-30-18-8-9-19-20(13-18)24-25-22(19)15-4-2-5-15/h3,6-9,12-13,15,21,23,26-27H,2,4-5,10-11,14H2,1H3,(H,24,25)/t21-/m0/s1
InChIKeyVTBFNPMSMPHALX-NRFANRHFSA-N
XLogP2.90
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.90
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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Related Compounds

N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 10135864
N-[3-[(1R)-1-hydroxy-2-[2-[(3-methoxy-1H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 10180440
N-[3-[(1R)-2-[2-[(3-cyclopropyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 45280075
N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]propane-2-sulfonamide
CID 45380469
N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
CID 45380471
(R)-N-(3-(1-hydroxy-2-(2-(3-ethylindazol-6-yloxy)ethylamino)ethyl)phenyl)methanesulfonamide
CID 45381852
N-[3-[(1R)-1-hydroxy-2-[2-[(3-propan-2-yl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 45381932
(R)-1-(3-(Methanesulfonylamino)phenyl)-2-(2-(3-trifluoromethyl-1H-indazole-6-yloxy)ethylamino)ethanol
CID 45381933
N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclopropanesulfonamide
CID 51347282
beta3-AR agonist 1
CID 51349173
N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]cyclopentanesulfonamide
CID 68155065
N-[3-[(1R)-2-[2-[(3-ethoxy-1H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 122184771

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (CID 45280021) is N-[3-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C4CCC4)[nH]nc3c2)c1.
What is the InChIKey of N-[3-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The InChIKey is VTBFNPMSMPHALX-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-31(28,29)26-17-7-3-6-16(12-17)21(27)14-23-10-11-30-18-8-9-19-20(13-18)24-25-22(19)15-4-2-5-15/h3,6-9,12-13,15,21,23,26-27H,2,4-5,10-11,14H2,1H3,(H,24,25)/t21-/m0/s1.
What are the key properties of N-[3-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
N-[3-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide has a molecular weight of 444.56 g/mol, XLogP of 2.90, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 45280021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).