5-[3-amino-1-hydroxy-4-(2-methoxyphenoxy)butyl]-2-methylbenzenesulfonamide;hydrochloride

C18H25ClN2O5S — CID 70494607

IUPAC5-[3-amino-1-hydroxy-4-(2-methoxyphenoxy)butyl]-2-methylbenzenesulfonamide;hydrochloride
SMILESCOc1ccccc1OCC(N)CC(O)c1ccc(C)c(S(N)(=O)=O)c1.Cl
InChIInChI=1S/C18H24N2O5S.ClH/c1-12-7-8-13(9-18(12)26(20,22)23)15(21)10-14(19)11-25-17-6-4-3-5-16(17)24-2;/h3-9,14-15,21H,10-11,19H2,1-2H3,(H2,20,22,23);1H
InChIKeyJMGUTCCVPVYIMS-UHFFFAOYSA-N
MW416.93 g/mol
LogP1.90
Rot. Bonds8

About 5-[3-amino-1-hydroxy-4-(2-methoxyphenoxy)butyl]-2-methylbenzenesulfonamide;hydrochloride

5-[3-amino-1-hydroxy-4-(2-methoxyphenoxy)butyl]-2-methylbenzenesulfonamide;hydrochloride (PubChem CID 70494607) has the molecular formula C18H25ClN2O5S and a molecular weight of 416.93 g/mol. Its IUPAC name is 5-[3-amino-1-hydroxy-4-(2-methoxyphenoxy)butyl]-2-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name5-[3-amino-1-hydroxy-4-(2-methoxyphenoxy)butyl]-2-methylbenzenesulfonamide;hydrochloride
PubChem CID70494607
Molecular FormulaC18H25ClN2O5S
Molecular Weight416.93 g/mol
Exact Mass416.12
IUPAC Name5-[3-amino-1-hydroxy-4-(2-methoxyphenoxy)butyl]-2-methylbenzenesulfonamide;hydrochloride
SMILESCOc1ccccc1OCC(N)CC(O)c1ccc(C)c(S(N)(=O)=O)c1.Cl
InChIInChI=1S/C18H24N2O5S.ClH/c1-12-7-8-13(9-18(12)26(20,22)23)15(21)10-14(19)11-25-17-6-4-3-5-16(17)24-2;/h3-9,14-15,21H,10-11,19H2,1-2H3,(H2,20,22,23);1H
InChIKeyJMGUTCCVPVYIMS-UHFFFAOYSA-N
XLogP1.90
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-hydroxy-2-[1-(2-methoxyphenoxy)propan-2-ylamino]ethyl]-2-methylbenzenesulfonamide;hydrochloride
CID 23347166
5-[2-[1-(2,3-dimethoxyphenoxy)propan-2-ylamino]-1-hydroxyethyl]-2-methylbenzenesulfonamide;hydrochloride
CID 23347187
4-[1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]-2-methylbenzenesulfonamide
CID 23615563
5-[(1R)-2-amino-1-hydroxyethyl]-2-methylbenzenesulfonamide;hydrochloride
CID 22852732
5-[(1S)-2-amino-1-hydroxyethyl]-2-methylbenzenesulfonamide
CID 22852735
5-[1-hydroxy-2-[[4-(2-methoxyphenyl)-5-phenylpentan-2-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 57269617
3-amino-1-(3,4-dimethoxyphenyl)-4-methoxybutan-1-ol
CID 112629915
5-[2-[[1-(2-methoxyphenoxy)-2-methylpropan-2-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 13106309
1-(2-methoxyphenoxy)-4,4-dimethylpentan-2-amine
CID 117241707
2-(2-methoxyphenoxy)-1-(4-methylphenyl)ethanamine
CID 16783711
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4-dimethylpentan-1-ol;hydrochloride
CID 171237411
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N,2-dimethylbenzenesulfonamide
CID 110291307

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-1-hydroxy-4-(2-methoxyphenoxy)butyl]-2-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of 5-[3-amino-1-hydroxy-4-(2-methoxyphenoxy)butyl]-2-methylbenzenesulfonamide;hydrochloride (CID 70494607) is 5-[3-amino-1-hydroxy-4-(2-methoxyphenoxy)butyl]-2-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 5-[3-amino-1-hydroxy-4-(2-methoxyphenoxy)butyl]-2-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 5-[3-amino-1-hydroxy-4-(2-methoxyphenoxy)butyl]-2-methylbenzenesulfonamide;hydrochloride is COc1ccccc1OCC(N)CC(O)c1ccc(C)c(S(N)(=O)=O)c1.Cl.
What is the InChIKey of 5-[3-amino-1-hydroxy-4-(2-methoxyphenoxy)butyl]-2-methylbenzenesulfonamide;hydrochloride?
The InChIKey is JMGUTCCVPVYIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S.ClH/c1-12-7-8-13(9-18(12)26(20,22)23)15(21)10-14(19)11-25-17-6-4-3-5-16(17)24-2;/h3-9,14-15,21H,10-11,19H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 5-[3-amino-1-hydroxy-4-(2-methoxyphenoxy)butyl]-2-methylbenzenesulfonamide;hydrochloride?
5-[3-amino-1-hydroxy-4-(2-methoxyphenoxy)butyl]-2-methylbenzenesulfonamide;hydrochloride has a molecular weight of 416.93 g/mol, XLogP of 1.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-1-hydroxy-4-(2-methoxyphenoxy)butyl]-2-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 70494607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).