[2-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate

C31H31NO6S — CID 11082141

IUPAC[2-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CCNC(=O)Cc2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1OCc1ccccc1
InChIInChI=1S/C31H31NO6S/c1-23-12-15-27(16-13-23)39(34,35)38-28-11-7-6-10-26(28)21-31(33)32-19-18-24-14-17-29(36-2)30(20-24)37-22-25-8-4-3-5-9-25/h3-17,20H,18-19,21-22H2,1-2H3,(H,32,33)
InChIKeyCNOFHDOCIURJRP-UHFFFAOYSA-N
MW545.66 g/mol
LogP5.25
Rot. Bonds12

About [2-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate

[2-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 11082141) has the molecular formula C31H31NO6S and a molecular weight of 545.66 g/mol. Its IUPAC name is [2-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate
PubChem CID11082141
Molecular FormulaC31H31NO6S
Molecular Weight545.66 g/mol
Exact Mass545.19
IUPAC Name[2-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(CCNC(=O)Cc2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1OCc1ccccc1
InChIInChI=1S/C31H31NO6S/c1-23-12-15-27(16-13-23)39(34,35)38-28-11-7-6-10-26(28)21-31(33)32-19-18-24-14-17-29(36-2)30(20-24)37-22-25-8-4-3-5-9-25/h3-17,20H,18-19,21-22H2,1-2H3,(H,32,33)
InChIKeyCNOFHDOCIURJRP-UHFFFAOYSA-N
XLogP5.25
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 11122675
2-cyano-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]acetamide
CID 22679906
(2-hydroxy-4-propylphenyl) 4-methylbenzenesulfonate;(2-phenylmethoxy-4-propylphenyl) 4-methylbenzenesulfonate
CID 161077966
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112994021
[3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate
CID 58033331
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
4-(5-methoxy-2-methyl-4-phenylmethoxyphenyl)-N-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-4-methylpentanamide
CID 137465652
4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol
CID 164862986
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 3120473
4-methoxy-N-[2-(4-methoxyphenyl)ethyl]-3-phenylmethoxybenzamide
CID 102275791
2-(5-fluoro-2-methoxyphenyl)-N-(2-phenylethyl)acetamide
CID 110767149
N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-2-phenylacetamide
CID 141386663

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate (CID 11082141) is [2-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate is COc1ccc(CCNC(=O)Cc2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1OCc1ccccc1.
What is the InChIKey of [2-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is CNOFHDOCIURJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO6S/c1-23-12-15-27(16-13-23)39(34,35)38-28-11-7-6-10-26(28)21-31(33)32-19-18-24-14-17-29(36-2)30(20-24)37-22-25-8-4-3-5-9-25/h3-17,20H,18-19,21-22H2,1-2H3,(H,32,33).
What are the key properties of [2-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate?
[2-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 545.66 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11082141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).