4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride

C27H35Cl2N3O5S — CID 69103748

IUPAC4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(N)c3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIInChI=1S/C27H33N3O5S.2ClH/c1-18(2)35-26-16-21(11-12-24(26)27(32)30-36(3,33)34)20-9-7-19(8-10-20)13-14-29-17-25(31)22-5-4-6-23(28)15-22;;/h4-12,15-16,18,25,29,31H,13-14,17,28H2,1-3H3,(H,30,32);2*1H/t25-;;/m0../s1
InChIKeyZTTKOYGLPOZKHM-WLOLSGMKSA-N
MW584.57 g/mol
LogP4.12
Rot. Bonds11

About 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride

4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride (PubChem CID 69103748) has the molecular formula C27H35Cl2N3O5S and a molecular weight of 584.57 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride
PubChem CID69103748
Molecular FormulaC27H35Cl2N3O5S
Molecular Weight584.57 g/mol
Exact Mass583.17
IUPAC Name4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride
SMILESCC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(N)c3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl
InChIInChI=1S/C27H33N3O5S.2ClH/c1-18(2)35-26-16-21(11-12-24(26)27(32)30-36(3,33)34)20-9-7-19(8-10-20)13-14-29-17-25(31)22-5-4-6-23(28)15-22;;/h4-12,15-16,18,25,29,31H,13-14,17,28H2,1-3H3,(H,30,32);2*1H/t25-;;/m0../s1
InChIKeyZTTKOYGLPOZKHM-WLOLSGMKSA-N
XLogP4.12
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.57
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103271
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methoxyethoxy)-N-methylsulfonylbenzamide;hydrochloride
CID 69103515
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-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103262
4-[4-[2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 24895192
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide
CID 69103679
N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzamide
CID 67097176
4-[4-[2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69102642
2-ethylsulfanyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide
CID 69104339
[(2S)-2-(3-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-cyclohexyloxy-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
CID 69104045
4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cyclopentyl-N-methylsulfonylbenzamide;dihydrochloride
CID 69103970

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride?
The IUPAC name of 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride (CID 69103748) is 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride is CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3cccc(N)c3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl.Cl.
What is the InChIKey of 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride?
The InChIKey is ZTTKOYGLPOZKHM-WLOLSGMKSA-N. The full InChI is InChI=1S/C27H33N3O5S.2ClH/c1-18(2)35-26-16-21(11-12-24(26)27(32)30-36(3,33)34)20-9-7-19(8-10-20)13-14-29-17-25(31)22-5-4-6-23(28)15-22;;/h4-12,15-16,18,25,29,31H,13-14,17,28H2,1-3H3,(H,30,32);2*1H/t25-;;/m0../s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride?
4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride has a molecular weight of 584.57 g/mol, XLogP of 4.12, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-yloxybenzamide;dihydrochloride is sourced from PubChem (CID 69103748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).