N-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride

C24H34ClN3O4S — CID 22141413

IUPACN-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
SMILESCc1c(C(C)(C)C)[nH]c2cc(OCCNCC(O)c3cccc(NS(C)(=O)=O)c3)ccc12.Cl
InChIInChI=1S/C24H33N3O4S.ClH/c1-16-20-10-9-19(14-21(20)26-23(16)24(2,3)4)31-12-11-25-15-22(28)17-7-6-8-18(13-17)27-32(5,29)30;/h6-10,13-14,22,25-28H,11-12,15H2,1-5H3;1H
InChIKeyLRYIDLVIFDEXFW-UHFFFAOYSA-N
MW496.07 g/mol
LogP4.27
Rot. Bonds9

About N-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride

N-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride (PubChem CID 22141413) has the molecular formula C24H34ClN3O4S and a molecular weight of 496.07 g/mol. Its IUPAC name is N-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
PubChem CID22141413
Molecular FormulaC24H34ClN3O4S
Molecular Weight496.07 g/mol
Exact Mass495.20
IUPAC NameN-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
SMILESCc1c(C(C)(C)C)[nH]c2cc(OCCNCC(O)c3cccc(NS(C)(=O)=O)c3)ccc12.Cl
InChIInChI=1S/C24H33N3O4S.ClH/c1-16-20-10-9-19(14-21(20)26-23(16)24(2,3)4)31-12-11-25-15-22(28)17-7-6-8-18(13-17)27-32(5,29)30;/h6-10,13-14,22,25-28H,11-12,15H2,1-5H3;1H
InChIKeyLRYIDLVIFDEXFW-UHFFFAOYSA-N
XLogP4.27
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.07
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(1R)-1-hydroxy-2-[2-[[2-(2-methoxyethyl)-3-methyl-1H-indol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 10115583
N-[3-[(1R)-1-hydroxy-2-[2-[(7-methylsulfonyl-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
CID 70037263
ethyl 2-[6-[2-[[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl]acetate
CID 85337324
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
N-[3-[1-hydroxy-2-[2-[(6-hydroxy-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 18380520
N-[3-[1-hydroxy-2-[2-[(7-phenyl-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 70034382
N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 12044239
ethyl [5-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl] carbonate
CID 66911906
N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 58961388
N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
CID 22141438
2-[2-[[2-[3-(dimethylsulfamoylamino)phenyl]-2-hydroxyethyl]amino]ethoxy]-9H-carbazole
CID 18615068

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride (CID 22141413) is N-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride is Cc1c(C(C)(C)C)[nH]c2cc(OCCNCC(O)c3cccc(NS(C)(=O)=O)c3)ccc12.Cl.
What is the InChIKey of N-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is LRYIDLVIFDEXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S.ClH/c1-16-20-10-9-19(14-21(20)26-23(16)24(2,3)4)31-12-11-25-15-22(28)17-7-6-8-18(13-17)27-32(5,29)30;/h6-10,13-14,22,25-28H,11-12,15H2,1-5H3;1H.
What are the key properties of N-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride?
N-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 496.07 g/mol, XLogP of 4.27, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 22141413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).