5-[1-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)butan-2-ylamino]ethyl]-2-methoxybenzenesulfonamide;hydrochloride

C20H29ClN2O6S — CID 23347178

IUPAC5-[1-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)butan-2-ylamino]ethyl]-2-methoxybenzenesulfonamide;hydrochloride
SMILESCOc1cc(CCC(C)NCC(O)c2ccc(OC)c(S(N)(=O)=O)c2)ccc1O.Cl
InChIInChI=1S/C20H28N2O6S.ClH/c1-13(4-5-14-6-8-16(23)19(10-14)28-3)22-12-17(24)15-7-9-18(27-2)20(11-15)29(21,25)26;/h6-11,13,17,22-24H,4-5,12H2,1-3H3,(H2,21,25,26);1H
InChIKeyLRZJJGKRUOGGGO-UHFFFAOYSA-N
MW460.98 g/mol
LogP2.12
Rot. Bonds10

About 5-[1-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)butan-2-ylamino]ethyl]-2-methoxybenzenesulfonamide;hydrochloride

5-[1-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)butan-2-ylamino]ethyl]-2-methoxybenzenesulfonamide;hydrochloride (PubChem CID 23347178) has the molecular formula C20H29ClN2O6S and a molecular weight of 460.98 g/mol. Its IUPAC name is 5-[1-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)butan-2-ylamino]ethyl]-2-methoxybenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name5-[1-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)butan-2-ylamino]ethyl]-2-methoxybenzenesulfonamide;hydrochloride
PubChem CID23347178
Molecular FormulaC20H29ClN2O6S
Molecular Weight460.98 g/mol
Exact Mass460.14
IUPAC Name5-[1-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)butan-2-ylamino]ethyl]-2-methoxybenzenesulfonamide;hydrochloride
SMILESCOc1cc(CCC(C)NCC(O)c2ccc(OC)c(S(N)(=O)=O)c2)ccc1O.Cl
InChIInChI=1S/C20H28N2O6S.ClH/c1-13(4-5-14-6-8-16(23)19(10-14)28-3)22-12-17(24)15-7-9-18(27-2)20(11-15)29(21,25)26;/h6-11,13,17,22-24H,4-5,12H2,1-3H3,(H2,21,25,26);1H
InChIKeyLRZJJGKRUOGGGO-UHFFFAOYSA-N
XLogP2.12
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[1-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)butan-2-ylamino]ethyl]-2-methoxybenzenesulfonamide;hydrochloride with MolForge

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Related Compounds

1-(3-chlorophenyl)-2-[4-(3,4-dimethoxyphenyl)butan-2-ylamino]ethanol
CID 18996354
methyl 4-[3-[[2-(3-carbamoyl-4-hydroxyphenyl)-2-hydroxyethyl]amino]butyl]benzoate
CID 12814758
5-[1-hydroxy-2-[1-(2-methoxyphenoxy)propan-2-ylamino]ethyl]-2-methylbenzenesulfonamide;hydrochloride
CID 23347166
5-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]-2-methoxybenzenesulfonamide
CID 69196747
5-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]amino]ethyl]-2-methoxyphenol
CID 162972119
4-[3-[(4-tert-butylphenyl)methylamino]butyl]-2-methoxyphenol
CID 71276956
4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]phenol;4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol
CID 77253546
5-[1-hydroxy-2-[[4-(2-methoxyphenyl)-5-phenylpentan-2-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 57269617
4-[3-[(4-tert-butylphenyl)methylamino]butyl]-2-methoxyphenol;ethane
CID 144539772
2-methoxy-4-[2-[4-(4-methoxyphenyl)butan-2-ylamino]ethyl]phenol
CID 10806259
5-[2-[1-(2,3-dimethoxyphenoxy)propan-2-ylamino]-1-hydroxyethyl]-2-methylbenzenesulfonamide;hydrochloride
CID 23347187
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;hydrochloride
CID 14010333

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)butan-2-ylamino]ethyl]-2-methoxybenzenesulfonamide;hydrochloride?
The IUPAC name of 5-[1-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)butan-2-ylamino]ethyl]-2-methoxybenzenesulfonamide;hydrochloride (CID 23347178) is 5-[1-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)butan-2-ylamino]ethyl]-2-methoxybenzenesulfonamide;hydrochloride.
What is the SMILES notation for 5-[1-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)butan-2-ylamino]ethyl]-2-methoxybenzenesulfonamide;hydrochloride?
The canonical SMILES for 5-[1-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)butan-2-ylamino]ethyl]-2-methoxybenzenesulfonamide;hydrochloride is COc1cc(CCC(C)NCC(O)c2ccc(OC)c(S(N)(=O)=O)c2)ccc1O.Cl.
What is the InChIKey of 5-[1-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)butan-2-ylamino]ethyl]-2-methoxybenzenesulfonamide;hydrochloride?
The InChIKey is LRZJJGKRUOGGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6S.ClH/c1-13(4-5-14-6-8-16(23)19(10-14)28-3)22-12-17(24)15-7-9-18(27-2)20(11-15)29(21,25)26;/h6-11,13,17,22-24H,4-5,12H2,1-3H3,(H2,21,25,26);1H.
What are the key properties of 5-[1-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)butan-2-ylamino]ethyl]-2-methoxybenzenesulfonamide;hydrochloride?
5-[1-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)butan-2-ylamino]ethyl]-2-methoxybenzenesulfonamide;hydrochloride has a molecular weight of 460.98 g/mol, XLogP of 2.12, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-[4-(4-hydroxy-3-methoxyphenyl)butan-2-ylamino]ethyl]-2-methoxybenzenesulfonamide;hydrochloride is sourced from PubChem (CID 23347178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).