4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride

C28H35ClN2O5S — CID 69103383

IUPAC4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride
SMILESCC(C)Cc1cc(-c2ccc(OCCNC[C@@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIInChI=1S/C28H34N2O5S.ClH/c1-20(2)17-24-18-23(11-14-26(24)28(32)30-36(3,33)34)21-9-12-25(13-10-21)35-16-15-29-19-27(31)22-7-5-4-6-8-22;/h4-14,18,20,27,29,31H,15-17,19H2,1-3H3,(H,30,32);1H/t27-;/m1./s1
InChIKeyFGMVJRQRPVGIGJ-HZPIKELBSA-N
MW547.12 g/mol
LogP4.37
Rot. Bonds12

About 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride

4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride (PubChem CID 69103383) has the molecular formula C28H35ClN2O5S and a molecular weight of 547.12 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride
PubChem CID69103383
Molecular FormulaC28H35ClN2O5S
Molecular Weight547.12 g/mol
Exact Mass546.20
IUPAC Name4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride
SMILESCC(C)Cc1cc(-c2ccc(OCCNC[C@@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIInChI=1S/C28H34N2O5S.ClH/c1-20(2)17-24-18-23(11-14-26(24)28(32)30-36(3,33)34)21-9-12-25(13-10-21)35-16-15-29-19-27(31)22-7-5-4-6-8-22;/h4-14,18,20,27,29,31H,15-17,19H2,1-3H3,(H,30,32);1H/t27-;/m1./s1
InChIKeyFGMVJRQRPVGIGJ-HZPIKELBSA-N
XLogP4.37
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.12
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide
CID 69103384
4-[4-[2-[[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide
CID 69102604
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide
CID 69102903
2-(cyclohexylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonylbenzamide
CID 69103611
4-[4-[2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)benzoic acid;hydrochloride
CID 69102769
4-[4-[2-[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide
CID 69104155
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride
CID 69103515
[(2S)-2-hydroxy-2-phenylethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
CID 69103127
2-ethylsulfanyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide
CID 69104339
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide
CID 69103679
2-cyclopentyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide;hydrochloride
CID 67097396
2-(2-ethoxyethylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride
CID 69102972

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride?
The IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride (CID 69103383) is 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride?
The canonical SMILES for 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride is CC(C)Cc1cc(-c2ccc(OCCNC[C@@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.
What is the InChIKey of 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride?
The InChIKey is FGMVJRQRPVGIGJ-HZPIKELBSA-N. The full InChI is InChI=1S/C28H34N2O5S.ClH/c1-20(2)17-24-18-23(11-14-26(24)28(32)30-36(3,33)34)21-9-12-25(13-10-21)35-16-15-29-19-27(31)22-7-5-4-6-8-22;/h4-14,18,20,27,29,31H,15-17,19H2,1-3H3,(H,30,32);1H/t27-;/m1./s1.
What are the key properties of 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride?
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride has a molecular weight of 547.12 g/mol, XLogP of 4.37, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 69103383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).