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

C21H26N4O4S — CID 45280075

IUPACN-[3-[(1R)-2-[2-[(3-cyclopropyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C4CC4)[nH]nc3c2)c1
InChIInChI=1S/C21H26N4O4S/c1-30(27,28)25-16-4-2-3-15(11-16)20(26)13-22-9-10-29-17-7-8-18-19(12-17)23-24-21(18)14-5-6-14/h2-4,7-8,11-12,14,20,22,25-26H,5-6,9-10,13H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyOXWUJGZFQZCUPU-FQEVSTJZSA-N
MW430.53 g/mol
LogP2.51
Rot. Bonds10

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

N-[3-[(1R)-2-[2-[(3-cyclopropyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (PubChem CID 45280075) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[3-[(1R)-2-[2-[(3-cyclopropyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R)-2-[2-[(3-cyclopropyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
PubChem CID45280075
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-[3-[(1R)-2-[2-[(3-cyclopropyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C4CC4)[nH]nc3c2)c1
InChIInChI=1S/C21H26N4O4S/c1-30(27,28)25-16-4-2-3-15(11-16)20(26)13-22-9-10-29-17-7-8-18-19(12-17)23-24-21(18)14-5-6-14/h2-4,7-8,11-12,14,20,22,25-26H,5-6,9-10,13H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyOXWUJGZFQZCUPU-FQEVSTJZSA-N
XLogP2.51
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-2-[2-[(3-cyclopropyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(1R)-2-[2-[(3-cyclopropyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (CID 45280075) is N-[3-[(1R)-2-[2-[(3-cyclopropyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(1R)-2-[2-[(3-cyclopropyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(1R)-2-[2-[(3-cyclopropyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C4CC4)[nH]nc3c2)c1.
What is the InChIKey of N-[3-[(1R)-2-[2-[(3-cyclopropyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The InChIKey is OXWUJGZFQZCUPU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-30(27,28)25-16-4-2-3-15(11-16)20(26)13-22-9-10-29-17-7-8-18-19(12-17)23-24-21(18)14-5-6-14/h2-4,7-8,11-12,14,20,22,25-26H,5-6,9-10,13H2,1H3,(H,23,24)/t20-/m0/s1.
What are the key properties of N-[3-[(1R)-2-[2-[(3-cyclopropyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
N-[3-[(1R)-2-[2-[(3-cyclopropyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide has a molecular weight of 430.53 g/mol, XLogP of 2.51, 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-cyclopropyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 45280075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).