N-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide

C22H27ClN4O4S — CID 45280024

IUPACN-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc([C@@H](O)CNCCOc2ccc3c(C4CCC4)[nH]nc3c2)ccc1Cl
InChIInChI=1S/C22H27ClN4O4S/c1-32(29,30)27-20-11-15(5-8-18(20)23)21(28)13-24-9-10-31-16-6-7-17-19(12-16)25-26-22(17)14-3-2-4-14/h5-8,11-12,14,21,24,27-28H,2-4,9-10,13H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyAFZWXTIJYGCCNG-NRFANRHFSA-N
MW479.00 g/mol
LogP3.56
Rot. Bonds10

About N-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide

N-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (PubChem CID 45280024) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is N-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
PubChem CID45280024
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC NameN-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc([C@@H](O)CNCCOc2ccc3c(C4CCC4)[nH]nc3c2)ccc1Cl
InChIInChI=1S/C22H27ClN4O4S/c1-32(29,30)27-20-11-15(5-8-18(20)23)21(28)13-24-9-10-31-16-6-7-17-19(12-16)25-26-22(17)14-3-2-4-14/h5-8,11-12,14,21,24,27-28H,2-4,9-10,13H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyAFZWXTIJYGCCNG-NRFANRHFSA-N
XLogP3.56
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.56
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-[2-chloro-5-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 45380468
N-[3-[2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]cyclobutanesulfonamide
CID 75628389
N-[3-[2-[2-[(3-cyclopropyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]ethanesulfonamide
CID 59370734
N-[2-chloro-5-[(1R)-2-[2-[(3-chloro-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]benzenesulfonamide
CID 59370727
N-[2-chloro-5-[(1R)-1-hydroxy-2-[2-[(7-methoxy-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 70036087
N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[(7-hydroxy-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 10206627
N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
CID 22141438
N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 58961388
N-[3-[(1R)-2-[2-[(3-chloro-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]cyclopropanesulfonamide
CID 51347729
N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 10300261
N-[2-chloro-5-[(1S)-1-hydroxy-2-[2-[4-(2-pyridin-4-yl-1H-imidazol-5-yl)phenoxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 10208583
N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 70034972

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide (CID 45280024) is N-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cc([C@@H](O)CNCCOc2ccc3c(C4CCC4)[nH]nc3c2)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
The InChIKey is AFZWXTIJYGCCNG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c1-32(29,30)27-20-11-15(5-8-18(20)23)21(28)13-24-9-10-31-16-6-7-17-19(12-16)25-26-22(17)14-3-2-4-14/h5-8,11-12,14,21,24,27-28H,2-4,9-10,13H2,1H3,(H,25,26)/t21-/m0/s1.
What are the key properties of N-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide?
N-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide has a molecular weight of 479.00 g/mol, XLogP of 3.56, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 45280024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).