N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride

C21H27Cl2N3O4S — CID 22141438

IUPACN-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
SMILESCc1[nH]c2cc(OCCNCC(O)c3ccc(Cl)c(NS(C)(=O)=O)c3)ccc2c1C.Cl
InChIInChI=1S/C21H26ClN3O4S.ClH/c1-13-14(2)24-19-11-16(5-6-17(13)19)29-9-8-23-12-21(26)15-4-7-18(22)20(10-15)25-30(3,27)28;/h4-7,10-11,21,23-26H,8-9,12H2,1-3H3;1H
InChIKeyFNCNVCVHXZKVCS-UHFFFAOYSA-N
MW488.44 g/mol
LogP3.93
Rot. Bonds9

About N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride

N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride (PubChem CID 22141438) has the molecular formula C21H27Cl2N3O4S and a molecular weight of 488.44 g/mol. Its IUPAC name is N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
PubChem CID22141438
Molecular FormulaC21H27Cl2N3O4S
Molecular Weight488.44 g/mol
Exact Mass487.11
IUPAC NameN-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
SMILESCc1[nH]c2cc(OCCNCC(O)c3ccc(Cl)c(NS(C)(=O)=O)c3)ccc2c1C.Cl
InChIInChI=1S/C21H26ClN3O4S.ClH/c1-13-14(2)24-19-11-16(5-6-17(13)19)29-9-8-23-12-21(26)15-4-7-18(22)20(10-15)25-30(3,27)28;/h4-7,10-11,21,23-26H,8-9,12H2,1-3H3;1H
InChIKeyFNCNVCVHXZKVCS-UHFFFAOYSA-N
XLogP3.93
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[(1R)-2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-triethylsilyloxyethyl]phenyl]methanesulfonamide
CID 69348614
N-[2-bromo-5-[(1R)-2-[2-[(7-chloro-9H-carbazol-2-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 70034972
N-[2-chloro-5-[(1R)-1-hydroxy-2-[2-[[3-(trifluoromethyl)-2H-indazol-6-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 45380468
N-[2-chloro-5-[(1R)-2-[2-[(3-cyclobutyl-2H-indazol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
CID 45280024
N-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
CID 22141413
N-[5-[2-[2-(9H-carbazol-2-yloxy)ethylamino]-1-methoxyethyl]-2-chlorophenyl]methanesulfonamide
CID 18615264
ethyl 2-[6-[2-[[(2R)-2-[4-fluoro-3-(methanesulfonamido)phenyl]-2-hydroxyethyl]amino]ethoxy]-2-methyl-1H-indol-3-yl]acetate
CID 10279037
N-[2-fluoro-5-[1-hydroxy-2-[2-(6,7,8,9-tetrahydro-5H-carbazol-2-yloxy)ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
CID 22111254
N-[3-[(1R)-1-hydroxy-2-[2-[(7-methylsulfonyl-9H-carbazol-2-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
CID 70037263
N-[2-hydroxy-5-[(1S)-1-hydroxy-2-[2-[[7-(trifluoromethyl)-9H-carbazol-2-yl]oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 70036050

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride (CID 22141438) is N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride is Cc1[nH]c2cc(OCCNCC(O)c3ccc(Cl)c(NS(C)(=O)=O)c3)ccc2c1C.Cl.
What is the InChIKey of N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is FNCNVCVHXZKVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S.ClH/c1-13-14(2)24-19-11-16(5-6-17(13)19)29-9-8-23-12-21(26)15-4-7-18(22)20(10-15)25-30(3,27)28;/h4-7,10-11,21,23-26H,8-9,12H2,1-3H3;1H.
What are the key properties of N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride?
N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 488.44 g/mol, XLogP of 3.93, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[2-[2-[(2,3-dimethyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 22141438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).