[5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate

C22H30N2O7S — CID 42811566

IUPAC[5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
SMILESCOCC(=O)N(CCN(C)C)Cc1ccc(OC)c(OS(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C22H30N2O7S/c1-23(2)12-13-24(22(25)16-28-3)15-17-6-11-20(30-5)21(14-17)31-32(26,27)19-9-7-18(29-4)8-10-19/h6-11,14H,12-13,15-16H2,1-5H3
InChIKeyHWMLKVUFYIMJOF-UHFFFAOYSA-N
MW466.56 g/mol
LogP2.01
Rot. Bonds12

About [5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate

[5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate (PubChem CID 42811566) has the molecular formula C22H30N2O7S and a molecular weight of 466.56 g/mol. Its IUPAC name is [5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
PubChem CID42811566
Molecular FormulaC22H30N2O7S
Molecular Weight466.56 g/mol
Exact Mass466.18
IUPAC Name[5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
SMILESCOCC(=O)N(CCN(C)C)Cc1ccc(OC)c(OS(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C22H30N2O7S/c1-23(2)12-13-24(22(25)16-28-3)15-17-6-11-20(30-5)21(14-17)31-32(26,27)19-9-7-18(29-4)8-10-19/h6-11,14H,12-13,15-16H2,1-5H3
InChIKeyHWMLKVUFYIMJOF-UHFFFAOYSA-N
XLogP2.01
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135356
[2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135412
[5-[[cyclobutanecarbonyl-[2-(dimethylamino)ethyl]amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 83283067
[5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93110757
[5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 71954824
[4-[[2-(dimethylamino)ethyl-(4-methoxybenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46110998
[2-methoxy-5-[[(2-methoxyacetyl)-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301861
[5-[[3,3-dimethylbutanoyl-[(4-fluorophenyl)methyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46135313
[2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 4221810
[4-[[2-(dimethylamino)ethyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46111008
[3-[[2-(dimethylamino)ethyl-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 3-fluoro-4-methoxybenzenesulfonate
CID 83283083
[4-chloro-2-[[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 46135776

Frequently Asked Questions

What is the IUPAC name of [5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate (CID 42811566) is [5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate is COCC(=O)N(CCN(C)C)Cc1ccc(OC)c(OS(=O)(=O)c2ccc(OC)cc2)c1.
What is the InChIKey of [5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate?
The InChIKey is HWMLKVUFYIMJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O7S/c1-23(2)12-13-24(22(25)16-28-3)15-17-6-11-20(30-5)21(14-17)31-32(26,27)19-9-7-18(29-4)8-10-19/h6-11,14H,12-13,15-16H2,1-5H3.
What are the key properties of [5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate?
[5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate has a molecular weight of 466.56 g/mol, XLogP of 2.01, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 42811566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).