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

C28H37Cl2N3O5S — CID 69102972

IUPAC2-(2-ethoxyethylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride
SMILESCCOCCNc1cc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIInChI=1S/C28H35N3O5S.2ClH/c1-3-36-18-17-30-26-19-24(13-14-25(26)28(33)31-37(2,34)35)22-11-9-21(10-12-22)15-16-29-20-27(32)23-7-5-4-6-8-23;;/h4-14,19,27,29-30,32H,3,15-18,20H2,1-2H3,(H,31,33);2*1H/t27-;;/m1../s1
InChIKeyKFDRKURJOYACAD-KFSCGDPASA-N
MW598.59 g/mol
LogP4.20
Rot. Bonds14

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

2-(2-ethoxyethylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride (PubChem CID 69102972) has the molecular formula C28H37Cl2N3O5S and a molecular weight of 598.59 g/mol. Its IUPAC name is 2-(2-ethoxyethylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride.

Molecular Properties

Compound Name2-(2-ethoxyethylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride
PubChem CID69102972
Molecular FormulaC28H37Cl2N3O5S
Molecular Weight598.59 g/mol
Exact Mass597.18
IUPAC Name2-(2-ethoxyethylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride
SMILESCCOCCNc1cc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIInChI=1S/C28H35N3O5S.2ClH/c1-3-36-18-17-30-26-19-24(13-14-25(26)28(33)31-37(2,34)35)22-11-9-21(10-12-22)15-16-29-20-27(32)23-7-5-4-6-8-23;;/h4-14,19,27,29-30,32H,3,15-18,20H2,1-2H3,(H,31,33);2*1H/t27-;;/m1../s1
InChIKeyKFDRKURJOYACAD-KFSCGDPASA-N
XLogP4.20
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.59
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride
CID 69103515
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-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
CID 69103201
2-ethylsulfonyl-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
CID 69103724
2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride
CID 69103241
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]ethoxy]phenyl]-N-methylsulfonyl-2-propoxybenzamide
CID 69102903
4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-propylsulfonylbenzoic acid
CID 67218883
2-(cyclohexylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-N-methylsulfonylbenzamide
CID 69103611
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(2-methylpropylsulfonyl)-2-propan-2-yloxybenzamide
CID 69103728
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethoxy]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide;hydrochloride
CID 69103383

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride?
The IUPAC name of 2-(2-ethoxyethylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride (CID 69102972) is 2-(2-ethoxyethylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride.
What is the SMILES notation for 2-(2-ethoxyethylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride?
The canonical SMILES for 2-(2-ethoxyethylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride is CCOCCNc1cc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl.
What is the InChIKey of 2-(2-ethoxyethylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride?
The InChIKey is KFDRKURJOYACAD-KFSCGDPASA-N. The full InChI is InChI=1S/C28H35N3O5S.2ClH/c1-3-36-18-17-30-26-19-24(13-14-25(26)28(33)31-37(2,34)35)22-11-9-21(10-12-22)15-16-29-20-27(32)23-7-5-4-6-8-23;;/h4-14,19,27,29-30,32H,3,15-18,20H2,1-2H3,(H,31,33);2*1H/t27-;;/m1../s1.
What are the key properties of 2-(2-ethoxyethylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride?
2-(2-ethoxyethylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride has a molecular weight of 598.59 g/mol, XLogP of 4.20, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethylamino)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride is sourced from PubChem (CID 69102972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).