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

C23H26N4O4S2 — CID 70656983

IUPACN-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]thiophene-2-sulfonamide
SMILESCCc1[nH]nc2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)ccc12
InChIInChI=1S/C23H26N4O4S2/c1-2-20-19-9-8-18(14-21(19)26-25-20)31-11-10-24-15-22(28)16-5-3-6-17(13-16)27-33(29,30)23-7-4-12-32-23/h3-9,12-14,22,24,27-28H,2,10-11,15H2,1H3,(H,25,26)/t22-/m0/s1
InChIKeyZGVSQKRHWQJLSO-QFIPXVFZSA-N
MW486.62 g/mol
LogP3.69
Rot. Bonds11

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

N-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]thiophene-2-sulfonamide (PubChem CID 70656983) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]thiophene-2-sulfonamide
PubChem CID70656983
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC NameN-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]thiophene-2-sulfonamide
SMILESCCc1[nH]nc2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)ccc12
InChIInChI=1S/C23H26N4O4S2/c1-2-20-19-9-8-18(14-21(19)26-25-20)31-11-10-24-15-22(28)16-5-3-6-17(13-16)27-33(29,30)23-7-4-12-32-23/h3-9,12-14,22,24,27-28H,2,10-11,15H2,1H3,(H,25,26)/t22-/m0/s1
InChIKeyZGVSQKRHWQJLSO-QFIPXVFZSA-N
XLogP3.69
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.69
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

N-[3-[2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]-2,4-difluorobenzenesulfonamide
CID 70657116
N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 58961388
2,4,5-trifluoro-N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
CID 70656863
3-bromo-N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
CID 70657373
N-[3-[2-[2-[(3-cyclopropyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]ethanesulfonamide
CID 59370734
3-amino-N-[3-[(1R)-1-hydroxy-2-[2-[(3-propan-2-yl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
CID 51347731
2,5-difluoro-N-[3-[(1R)-1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]benzenesulfonamide
CID 51348037
N-[3-[(1R)-2-[2-[(3-chloro-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]cyclopropanesulfonamide
CID 51347729
N-[3-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 88850759
N-[3-[2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]cyclobutanesulfonamide
CID 75628389
N-[3-[(1S)-1-hydroxy-5-[[3-(methoxymethyl)-2H-indazol-6-yl]oxy]pentyl]phenyl]methanesulfonamide
CID 123603869
N-[3-[1-hydroxy-2-[2-[(3-methoxy-1H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]-3-methoxybenzenesulfonamide
CID 70657356

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]thiophene-2-sulfonamide?
The IUPAC name of N-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]thiophene-2-sulfonamide (CID 70656983) is N-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]thiophene-2-sulfonamide is CCc1[nH]nc2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)ccc12.
What is the InChIKey of N-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]thiophene-2-sulfonamide?
The InChIKey is ZGVSQKRHWQJLSO-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-2-20-19-9-8-18(14-21(19)26-25-20)31-11-10-24-15-22(28)16-5-3-6-17(13-16)27-33(29,30)23-7-4-12-32-23/h3-9,12-14,22,24,27-28H,2,10-11,15H2,1H3,(H,25,26)/t22-/m0/s1.
What are the key properties of N-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]thiophene-2-sulfonamide?
N-[3-[(1R)-2-[2-[(3-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]thiophene-2-sulfonamide has a molecular weight of 486.62 g/mol, XLogP of 3.69, 11 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-ethyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 70656983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).