4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N,N-dimethylbenzamide

C26H31N3O5S — CID 18662698

IUPAC4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C26H31N3O5S/c1-29(2)26(32)20-11-9-19(10-12-20)22(15-18-7-5-4-6-8-18)27-17-25(31)21-13-14-24(30)23(16-21)28-35(3,33)34/h4-14,16,22,25,27-28,30-31H,15,17H2,1-3H3/t22-,25+/m1/s1
InChIKeyFUIYCLZYHPHVHS-RDGATRHJSA-N
MW497.62 g/mol
LogP3.07
Rot. Bonds10

About 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N,N-dimethylbenzamide

4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N,N-dimethylbenzamide (PubChem CID 18662698) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N,N-dimethylbenzamide
PubChem CID18662698
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C26H31N3O5S/c1-29(2)26(32)20-11-9-19(10-12-20)22(15-18-7-5-4-6-8-18)27-17-25(31)21-13-14-24(30)23(16-21)28-35(3,33)34/h4-14,16,22,25,27-28,30-31H,15,17H2,1-3H3/t22-,25+/m1/s1
InChIKeyFUIYCLZYHPHVHS-RDGATRHJSA-N
XLogP3.07
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 37990
N-((4'-Hydroxy(1,1'-biphenyl)-3-yl)methyl)-3-(2-(((2R)-2-hydroxy-2-(4-hydroxy-3-((methylsulfonyl)amino)phenyl)ethyl)amino)-2-methylpropyl)benzeneacetamide
CID 11505444
N-(2-hydroxy-5-phenylphenyl)-4-{[(2-methylpropyl)amino]methyl}benzamide
CID 25158540
N-benzyl-2-(3-((R)-2-((R)-2-hydroxy-2-(4-hydroxy-3-(methylsulfonamido)phenyl)ethylamino)propyl)phenyl)acetamide
CID 11249243
2-(3-((R)-2-((R)-2-hydroxy-2-(4-hydroxy-3-(methylsulfonamido)phenyl)ethylamino)propyl)phenyl)-N-phenethylacetamide
CID 11261001
N-(3,4-dimethylbenzyl)-2-(3-((R)-2-((R)-2-hydroxy-2-(4-hydroxy-3-(methylsulfonamido)phenyl)ethylamino)propyl)phenyl)acetamide
CID 11376125
N-(2-ethoxybenzyl)-2-(3-((R)-2-((R)-2-hydroxy-2-(4-hydroxy-3-(methylsulfonamido)phenyl)ethylamino)propyl)phenyl)acetamide
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N-(cyclohexylmethyl)-2-(3-((R)-2-((R)-2-hydroxy-2-(4-hydroxy-3-(methylsulfonamido)phenyl)ethylamino)propyl)phenyl)acetamide
CID 11477877
2-(3-((R)-2-((R)-2-hydroxy-2-(4-hydroxy-3-(methylsulfonamido)phenyl)ethylamino)propyl)phenyl)-N-(3-phenylpropyl)acetamide
CID 11489574
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CID 11489605
2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(6-hydroxynaphthalen-2-yl)methyl]acetamide
CID 11577915

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N,N-dimethylbenzamide (CID 18662698) is 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1.
What is the InChIKey of 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N,N-dimethylbenzamide?
The InChIKey is FUIYCLZYHPHVHS-RDGATRHJSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-29(2)26(32)20-11-9-19(10-12-20)22(15-18-7-5-4-6-8-18)27-17-25(31)21-13-14-24(30)23(16-21)28-35(3,33)34/h4-14,16,22,25,27-28,30-31H,15,17H2,1-3H3/t22-,25+/m1/s1.
What are the key properties of 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N,N-dimethylbenzamide?
4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N,N-dimethylbenzamide has a molecular weight of 497.62 g/mol, XLogP of 3.07, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 18662698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).