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

C27H33ClN2O6S — CID 69103515

IUPAC4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride
SMILESCOCCOc1cc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIInChI=1S/C27H32N2O6S.ClH/c1-34-16-17-35-26-18-23(12-13-24(26)27(31)29-36(2,32)33)21-10-8-20(9-11-21)14-15-28-19-25(30)22-6-4-3-5-7-22;/h3-13,18,25,28,30H,14-17,19H2,1-2H3,(H,29,31);1H/t25-;/m1./s1
InChIKeyPZMTXQSQQBBZNM-VQIWEWKSSA-N
MW549.09 g/mol
LogP3.36
Rot. Bonds13

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

4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride (PubChem CID 69103515) has the molecular formula C27H33ClN2O6S and a molecular weight of 549.09 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride
PubChem CID69103515
Molecular FormulaC27H33ClN2O6S
Molecular Weight549.09 g/mol
Exact Mass548.17
IUPAC Name4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride
SMILESCOCCOc1cc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIInChI=1S/C27H32N2O6S.ClH/c1-34-16-17-35-26-18-23(12-13-24(26)27(31)29-36(2,32)33)21-10-8-20(9-11-21)14-15-28-19-25(30)22-6-4-3-5-7-22;/h3-13,18,25,28,30H,14-17,19H2,1-2H3,(H,29,31);1H/t25-;/m1./s1
InChIKeyPZMTXQSQQBBZNM-VQIWEWKSSA-N
XLogP3.36
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.09
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride with MolForge

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Related Compounds

4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide
CID 69103679
2-ethylsulfanyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide
CID 69104339
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide
CID 69102903
2-(2-ethoxyethylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride
CID 69102972
4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride
CID 69103748
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide
CID 69103728
2-(3-fluoropropoxy)-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide
CID 69104477
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride
CID 69058621
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride
CID 69103383
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide
CID 69103384
N-(cyanomethylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzamide;hydrochloride
CID 67098187
4-[4-[2-[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]ethoxy]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide
CID 69104155

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride?
The IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride (CID 69103515) is 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride?
The canonical SMILES for 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride is COCCOc1cc(-c2ccc(CCNC[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]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride?
The InChIKey is PZMTXQSQQBBZNM-VQIWEWKSSA-N. The full InChI is InChI=1S/C27H32N2O6S.ClH/c1-34-16-17-35-26-18-23(12-13-24(26)27(31)29-36(2,32)33)21-10-8-20(9-11-21)14-15-28-19-25(30)22-6-4-3-5-7-22;/h3-13,18,25,28,30H,14-17,19H2,1-2H3,(H,29,31);1H/t25-;/m1./s1.
What are the key properties of 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride?
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride has a molecular weight of 549.09 g/mol, XLogP of 3.36, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 69103515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).