[3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate

C27H31NO8S — CID 58033331

IUPAC[3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate
SMILESCCOc1ccc(CCNC(=O)Cc2ccc(OC)c(OS(=O)(=O)c3ccccc3)c2CO)cc1OC
InChIInChI=1S/C27H31NO8S/c1-4-35-23-12-10-19(16-25(23)34-3)14-15-28-26(30)17-20-11-13-24(33-2)27(22(20)18-29)36-37(31,32)21-8-6-5-7-9-21/h5-13,16,29H,4,14-15,17-18H2,1-3H3,(H,28,30)
InChIKeyOIZQXDXQNXLPLJ-UHFFFAOYSA-N
MW529.61 g/mol
LogP3.26
Rot. Bonds13

About [3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate

[3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate (PubChem CID 58033331) has the molecular formula C27H31NO8S and a molecular weight of 529.61 g/mol. Its IUPAC name is [3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate
PubChem CID58033331
Molecular FormulaC27H31NO8S
Molecular Weight529.61 g/mol
Exact Mass529.18
IUPAC Name[3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate
SMILESCCOc1ccc(CCNC(=O)Cc2ccc(OC)c(OS(=O)(=O)c3ccccc3)c2CO)cc1OC
InChIInChI=1S/C27H31NO8S/c1-4-35-23-12-10-19(16-25(23)34-3)14-15-28-26(30)17-20-11-13-24(33-2)27(22(20)18-29)36-37(31,32)21-8-6-5-7-9-21/h5-13,16,29H,4,14-15,17-18H2,1-3H3,(H,28,30)
InChIKeyOIZQXDXQNXLPLJ-UHFFFAOYSA-N
XLogP3.26
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] 3-fluorobenzenesulfonate
CID 58105325
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-ethoxyphenoxy)acetamide
CID 19177361
N-[1,1-dideuterio-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2-[2-(hydroxymethyl)-3-methoxy-4-phenylmethoxyphenyl]acetamide
CID 175811719
[3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] propanoate
CID 56932498
[3-(chloromethyl)-2-methoxy-4-[2-[2-(3-methoxy-4-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] acetate
CID 56932497
N-[2-(3-methoxy-4-propoxyphenyl)ethyl]-2-phenylacetamide
CID 141386663
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2894039
[2-[2-[2-(4-methoxy-3-phenylmethoxyphenyl)ethylamino]-2-oxoethyl]phenyl] 4-methylbenzenesulfonate
CID 11082141
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 17386439
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101
2-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 19621775

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate?
The IUPAC name of [3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate (CID 58033331) is [3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate.
What is the SMILES notation for [3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate?
The canonical SMILES for [3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate is CCOc1ccc(CCNC(=O)Cc2ccc(OC)c(OS(=O)(=O)c3ccccc3)c2CO)cc1OC.
What is the InChIKey of [3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate?
The InChIKey is OIZQXDXQNXLPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO8S/c1-4-35-23-12-10-19(16-25(23)34-3)14-15-28-26(30)17-20-11-13-24(33-2)27(22(20)18-29)36-37(31,32)21-8-6-5-7-9-21/h5-13,16,29H,4,14-15,17-18H2,1-3H3,(H,28,30).
What are the key properties of [3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate?
[3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate has a molecular weight of 529.61 g/mol, XLogP of 3.26, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(4-ethoxy-3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-(hydroxymethyl)-6-methoxyphenyl] benzenesulfonate is sourced from PubChem (CID 58033331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).