N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]propane-2-sulfonamide

C21H26F2N4O5S — CID 59370779

IUPACN-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(OC(F)F)n[nH]c3c2)c1
InChIInChI=1S/C21H26F2N4O5S/c1-13(2)33(29,30)27-15-5-3-4-14(10-15)19(28)12-24-8-9-31-16-6-7-17-18(11-16)25-26-20(17)32-21(22)23/h3-7,10-11,13,19,21,24,27-28H,8-9,12H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyGEBQMNSBHAYSJL-IBGZPJMESA-N
MW484.53 g/mol
LogP3.02
Rot. Bonds12

About N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]propane-2-sulfonamide

N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]propane-2-sulfonamide (PubChem CID 59370779) has the molecular formula C21H26F2N4O5S and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]propane-2-sulfonamide
PubChem CID59370779
Molecular FormulaC21H26F2N4O5S
Molecular Weight484.53 g/mol
Exact Mass484.16
IUPAC NameN-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(OC(F)F)n[nH]c3c2)c1
InChIInChI=1S/C21H26F2N4O5S/c1-13(2)33(29,30)27-15-5-3-4-14(10-15)19(28)12-24-8-9-31-16-6-7-17-18(11-16)25-26-20(17)32-21(22)23/h3-7,10-11,13,19,21,24,27-28H,8-9,12H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyGEBQMNSBHAYSJL-IBGZPJMESA-N
XLogP3.02
TPSA125.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethoxy)-N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]benzenesulfonamide
CID 70657537
N-[3-[1-hydroxy-2-[2-[(3-methoxy-1H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]-3-methoxybenzenesulfonamide
CID 70657356
3-chloro-N-[3-[(1R)-1-hydroxy-2-[2-[(3-methoxy-1H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
CID 51347133
N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 58961388
N-[3-[(1R)-1-hydroxy-2-[2-[(7-methylsulfonyl-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
CID 70037263
N-[3-[1-hydroxy-2-[2-[(7-phenyl-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 70034382
N-[3-[1-hydroxy-2-[2-[(6-hydroxy-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 18380520
2-[2-[[2-[3-(dimethylsulfamoylamino)phenyl]-2-hydroxyethyl]amino]ethoxy]-9H-carbazole
CID 18615068
2,4,5-trifluoro-N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
CID 70656863
N-[3-[(1R)-2-[2-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
CID 70035004
N-[3-[(1R)-2-[2-[[3-(2-aminoethyl)-2-methyl-1H-indol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 10204024
3-bromo-N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
CID 70657373

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]propane-2-sulfonamide (CID 59370779) is N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(OC(F)F)n[nH]c3c2)c1.
What is the InChIKey of N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]propane-2-sulfonamide?
The InChIKey is GEBQMNSBHAYSJL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26F2N4O5S/c1-13(2)33(29,30)27-15-5-3-4-14(10-15)19(28)12-24-8-9-31-16-6-7-17-18(11-16)25-26-20(17)32-21(22)23/h3-7,10-11,13,19,21,24,27-28H,8-9,12H2,1-2H3,(H,25,26)/t19-/m0/s1.
What are the key properties of N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]propane-2-sulfonamide?
N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]propane-2-sulfonamide has a molecular weight of 484.53 g/mol, XLogP of 3.02, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-2-[2-[[3-(difluoromethoxy)-1H-indazol-6-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 59370779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).