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

C20H26N4O4S — CID 45381852

IUPACN-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
SMILESCCc1[nH]nc2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIInChI=1S/C20H26N4O4S/c1-3-18-17-8-7-16(12-19(17)23-22-18)28-10-9-21-13-20(25)14-5-4-6-15(11-14)24-29(2,26)27/h4-8,11-12,20-21,24-25H,3,9-10,13H2,1-2H3,(H,22,23)/t20-/m0/s1
InChIKeyMBJXNRMFNNYLBI-FQEVSTJZSA-N
MW418.52 g/mol
LogP2.20
Rot. Bonds10

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

N-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (PubChem CID 45381852) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
PubChem CID45381852
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC NameN-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
SMILESCCc1[nH]nc2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIInChI=1S/C20H26N4O4S/c1-3-18-17-8-7-16(12-19(17)23-22-18)28-10-9-21-13-20(25)14-5-4-6-15(11-14)24-29(2,26)27/h4-8,11-12,20-21,24-25H,3,9-10,13H2,1-2H3,(H,22,23)/t20-/m0/s1
InChIKeyMBJXNRMFNNYLBI-FQEVSTJZSA-N
XLogP2.20
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.20
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-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 45280021
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
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-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (CID 45381852) is N-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is CCc1[nH]nc2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12.
What is the InChIKey of N-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The InChIKey is MBJXNRMFNNYLBI-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-3-18-17-8-7-16(12-19(17)23-22-18)28-10-9-21-13-20(25)14-5-4-6-15(11-14)24-29(2,26)27/h4-8,11-12,20-21,24-25H,3,9-10,13H2,1-2H3,(H,22,23)/t20-/m0/s1.
What are the key properties of N-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
N-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide has a molecular weight of 418.52 g/mol, XLogP of 2.20, 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-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 45381852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).