N-[3-[(1R)-2-[2-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride

C25H31ClN4O4S — CID 70035004

IUPACN-[3-[(1R)-2-[2-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
SMILESCN(C)c1ccc2c(c1)[nH]c1cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12.Cl
InChIInChI=1S/C25H30N4O4S.ClH/c1-29(2)19-7-9-21-22-10-8-20(15-24(22)27-23(21)14-19)33-12-11-26-16-25(30)17-5-4-6-18(13-17)28-34(3,31)32;/h4-10,13-15,25-28,30H,11-12,16H2,1-3H3;1H/t25-;/m0./s1
InChIKeyYKMZLBZLJJRDHU-UQIIZPHYSA-N
MW519.07 g/mol
LogP3.88
Rot. Bonds10

About N-[3-[(1R)-2-[2-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride

N-[3-[(1R)-2-[2-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride (PubChem CID 70035004) has the molecular formula C25H31ClN4O4S and a molecular weight of 519.07 g/mol. Its IUPAC name is N-[3-[(1R)-2-[2-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(1R)-2-[2-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
PubChem CID70035004
Molecular FormulaC25H31ClN4O4S
Molecular Weight519.07 g/mol
Exact Mass518.18
IUPAC NameN-[3-[(1R)-2-[2-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
SMILESCN(C)c1ccc2c(c1)[nH]c1cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12.Cl
InChIInChI=1S/C25H30N4O4S.ClH/c1-29(2)19-7-9-21-22-10-8-20(15-24(22)27-23(21)14-19)33-12-11-26-16-25(30)17-5-4-6-18(13-17)28-34(3,31)32;/h4-10,13-15,25-28,30H,11-12,16H2,1-3H3;1H/t25-;/m0./s1
InChIKeyYKMZLBZLJJRDHU-UQIIZPHYSA-N
XLogP3.88
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.07
LogP ≤ 53.88
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

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CID 18615068
N-[3-[2-[2-[(2-tert-butyl-3-methyl-1H-indol-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride
CID 22141413
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CID 10204024
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ethyl 2-[6-[2-[[2-hydroxy-2-[3-(methanesulfonamido)phenyl]ethyl]amino]ethoxy]-3-methyl-1H-indol-2-yl]acetate
CID 85337324
N-[3-[1-hydroxy-2-[2-[(3-methyl-2H-indazol-6-yl)oxy]ethylamino]ethyl]phenyl]methanesulfonamide
CID 58961388
N-[3-[(1R)-2-[2-[(2,3-dimethyl-1-benzothiophen-6-yl)oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide
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N-[3-[2-(2-dibenzofuran-3-yloxyethylamino)-1-hydroxyethyl]phenyl]methanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-2-[2-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[3-[(1R)-2-[2-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride (CID 70035004) is N-[3-[(1R)-2-[2-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[(1R)-2-[2-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[3-[(1R)-2-[2-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride is CN(C)c1ccc2c(c1)[nH]c1cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12.Cl.
What is the InChIKey of N-[3-[(1R)-2-[2-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is YKMZLBZLJJRDHU-UQIIZPHYSA-N. The full InChI is InChI=1S/C25H30N4O4S.ClH/c1-29(2)19-7-9-21-22-10-8-20(15-24(22)27-23(21)14-19)33-12-11-26-16-25(30)17-5-4-6-18(13-17)28-34(3,31)32;/h4-10,13-15,25-28,30H,11-12,16H2,1-3H3;1H/t25-;/m0./s1.
What are the key properties of N-[3-[(1R)-2-[2-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride?
N-[3-[(1R)-2-[2-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 519.07 g/mol, XLogP of 3.88, 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-[[7-(dimethylamino)-9H-carbazol-2-yl]oxy]ethylamino]-1-hydroxyethyl]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 70035004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).