N-[4-[(2S)-5-(3,4-dichlorophenyl)-2-hydroxy-4-(methylamino)pentoxy]phenyl]methanesulfonamide;hydrochloride

C19H25Cl3N2O4S — CID 68955392

IUPACN-[4-[(2S)-5-(3,4-dichlorophenyl)-2-hydroxy-4-(methylamino)pentoxy]phenyl]methanesulfonamide;hydrochloride
SMILESCNC(Cc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1.Cl
InChIInChI=1S/C19H24Cl2N2O4S.ClH/c1-22-15(9-13-3-8-18(20)19(21)10-13)11-16(24)12-27-17-6-4-14(5-7-17)23-28(2,25)26;/h3-8,10,15-16,22-24H,9,11-12H2,1-2H3;1H/t15?,16-;/m0./s1
InChIKeyZPPQLLWLKMSNJC-UFUZRDLVSA-N
MW483.85 g/mol
LogP3.75
Rot. Bonds10

About N-[4-[(2S)-5-(3,4-dichlorophenyl)-2-hydroxy-4-(methylamino)pentoxy]phenyl]methanesulfonamide;hydrochloride

N-[4-[(2S)-5-(3,4-dichlorophenyl)-2-hydroxy-4-(methylamino)pentoxy]phenyl]methanesulfonamide;hydrochloride (PubChem CID 68955392) has the molecular formula C19H25Cl3N2O4S and a molecular weight of 483.85 g/mol. Its IUPAC name is N-[4-[(2S)-5-(3,4-dichlorophenyl)-2-hydroxy-4-(methylamino)pentoxy]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(2S)-5-(3,4-dichlorophenyl)-2-hydroxy-4-(methylamino)pentoxy]phenyl]methanesulfonamide;hydrochloride
PubChem CID68955392
Molecular FormulaC19H25Cl3N2O4S
Molecular Weight483.85 g/mol
Exact Mass482.06
IUPAC NameN-[4-[(2S)-5-(3,4-dichlorophenyl)-2-hydroxy-4-(methylamino)pentoxy]phenyl]methanesulfonamide;hydrochloride
SMILESCNC(Cc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1.Cl
InChIInChI=1S/C19H24Cl2N2O4S.ClH/c1-22-15(9-13-3-8-18(20)19(21)10-13)11-16(24)12-27-17-6-4-14(5-7-17)23-28(2,25)26;/h3-8,10,15-16,22-24H,9,11-12H2,1-2H3;1H/t15?,16-;/m0./s1
InChIKeyZPPQLLWLKMSNJC-UFUZRDLVSA-N
XLogP3.75
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.85
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(2R)-3-[3-(3,4-dichlorophenyl)prop-2-enylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 67252555
N-[4-[3-[3-(3,4-dichlorophenyl)-2-oxoimidazolidin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 67248861
N-[4-[(2S)-3-[[2-(3,4-dichlorophenyl)-3-(2,3,4-trifluorophenyl)propyl]amino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 68957428
N-[4-[2-hydroxy-3-[[6-(methanesulfonamido)quinolin-2-yl]methyl-methylamino]propoxy]phenyl]methanesulfonamide;hydrochloride
CID 67917335
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
N-[4-[[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]methyl]phenyl]methanesulfonamide;hydrochloride
CID 67689935
N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 25107956
N-[(2R)-1-(3,4-dichloroanilino)hexan-2-yl]-2-[4-(methanesulfonamido)phenoxy]acetamide
CID 70252325
N-[4-[3-[2-(3,4-dimethoxyphenyl)ethyl-propan-2-ylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 15072509
1-(3,4-dichlorophenyl)-N,4-dimethylhexan-2-amine
CID 63415710
1-(3,4-dichlorophenyl)-N-methylnonan-2-amine
CID 55186629
N-[4-[2-hydroxy-3-[(6-methoxyquinolin-2-yl)methyl-methylamino]propoxy]phenyl]methanesulfonamide
CID 15675921

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-5-(3,4-dichlorophenyl)-2-hydroxy-4-(methylamino)pentoxy]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[4-[(2S)-5-(3,4-dichlorophenyl)-2-hydroxy-4-(methylamino)pentoxy]phenyl]methanesulfonamide;hydrochloride (CID 68955392) is N-[4-[(2S)-5-(3,4-dichlorophenyl)-2-hydroxy-4-(methylamino)pentoxy]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[(2S)-5-(3,4-dichlorophenyl)-2-hydroxy-4-(methylamino)pentoxy]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[(2S)-5-(3,4-dichlorophenyl)-2-hydroxy-4-(methylamino)pentoxy]phenyl]methanesulfonamide;hydrochloride is CNC(Cc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1.Cl.
What is the InChIKey of N-[4-[(2S)-5-(3,4-dichlorophenyl)-2-hydroxy-4-(methylamino)pentoxy]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is ZPPQLLWLKMSNJC-UFUZRDLVSA-N. The full InChI is InChI=1S/C19H24Cl2N2O4S.ClH/c1-22-15(9-13-3-8-18(20)19(21)10-13)11-16(24)12-27-17-6-4-14(5-7-17)23-28(2,25)26;/h3-8,10,15-16,22-24H,9,11-12H2,1-2H3;1H/t15?,16-;/m0./s1.
What are the key properties of N-[4-[(2S)-5-(3,4-dichlorophenyl)-2-hydroxy-4-(methylamino)pentoxy]phenyl]methanesulfonamide;hydrochloride?
N-[4-[(2S)-5-(3,4-dichlorophenyl)-2-hydroxy-4-(methylamino)pentoxy]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 483.85 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-5-(3,4-dichlorophenyl)-2-hydroxy-4-(methylamino)pentoxy]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 68955392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).