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

C20H26N4O5S — CID 122184771

IUPACN-[3-[(1R)-2-[2-[(3-ethoxy-1H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
SMILESCCOc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIInChI=1S/C20H26N4O5S/c1-3-28-20-17-8-7-16(12-18(17)22-23-20)29-10-9-21-13-19(25)14-5-4-6-15(11-14)24-30(2,26)27/h4-8,11-12,19,21,24-25H,3,9-10,13H2,1-2H3,(H,22,23)/t19-/m0/s1
InChIKeyLRRFSTWOWOUELL-IBGZPJMESA-N
MW434.52 g/mol
LogP2.04
Rot. Bonds11

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

N-[3-[(1R)-2-[2-[(3-ethoxy-1H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (PubChem CID 122184771) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[3-[(1R)-2-[2-[(3-ethoxy-1H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R)-2-[2-[(3-ethoxy-1H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
PubChem CID122184771
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC NameN-[3-[(1R)-2-[2-[(3-ethoxy-1H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
SMILESCCOc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIInChI=1S/C20H26N4O5S/c1-3-28-20-17-8-7-16(12-18(17)22-23-20)29-10-9-21-13-19(25)14-5-4-6-15(11-14)24-30(2,26)27/h4-8,11-12,19,21,24-25H,3,9-10,13H2,1-2H3,(H,22,23)/t19-/m0/s1
InChIKeyLRRFSTWOWOUELL-IBGZPJMESA-N
XLogP2.04
TPSA125.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.04
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-2-[2-[(3-ethoxy-1H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1R)-2-[2-[(3-ethoxy-1H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (CID 122184771) is N-[3-[(1R)-2-[2-[(3-ethoxy-1H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1R)-2-[2-[(3-ethoxy-1H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1R)-2-[2-[(3-ethoxy-1H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is CCOc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12.
What is the InChIKey of N-[3-[(1R)-2-[2-[(3-ethoxy-1H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The InChIKey is LRRFSTWOWOUELL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-3-28-20-17-8-7-16(12-18(17)22-23-20)29-10-9-21-13-19(25)14-5-4-6-15(11-14)24-30(2,26)27/h4-8,11-12,19,21,24-25H,3,9-10,13H2,1-2H3,(H,22,23)/t19-/m0/s1.
What are the key properties of N-[3-[(1R)-2-[2-[(3-ethoxy-1H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
N-[3-[(1R)-2-[2-[(3-ethoxy-1H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide has a molecular weight of 434.52 g/mol, XLogP of 2.04, 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-ethoxy-1H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 122184771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).