[2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate

C21H26N2O7S — CID 46135286

IUPAC[2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCOCCN(Cc1ccccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)COC
InChIInChI=1S/C21H26N2O7S/c1-16(24)22-18-8-10-19(11-9-18)31(26,27)30-20-7-5-4-6-17(20)14-23(12-13-28-2)21(25)15-29-3/h4-11H,12-15H2,1-3H3,(H,22,24)
InChIKeyGNWMUYRXYNEAGY-UHFFFAOYSA-N
MW450.51 g/mol
LogP2.03
Rot. Bonds11

About [2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate

[2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 46135286) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is [2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID46135286
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name[2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCOCCN(Cc1ccccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)COC
InChIInChI=1S/C21H26N2O7S/c1-16(24)22-18-8-10-19(11-9-18)31(26,27)30-20-7-5-4-6-17(20)14-23(12-13-28-2)21(25)15-29-3/h4-11H,12-15H2,1-3H3,(H,22,24)
InChIKeyGNWMUYRXYNEAGY-UHFFFAOYSA-N
XLogP2.03
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135284
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393
[2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301897
[2-[[2-methoxyethyl(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42811475
[2-[[[(2R)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93302030
N-[4-[(2-methoxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 30328422
2-[(4-acetamidophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 3360723
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9015831
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135288
[4-[[furan-2-ylmethyl-(2-methoxyacetyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135232
N-[4-[(2-ethoxyphenyl)methyl-methylsulfamoyl]phenyl]acetamide
CID 94606005
2-(2-acetamidophenoxy)-N-benzyl-N-(2-methoxyethyl)acetamide
CID 9017946

Frequently Asked Questions

What is the IUPAC name of [2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (CID 46135286) is [2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is COCCN(Cc1ccccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)COC.
What is the InChIKey of [2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is GNWMUYRXYNEAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S/c1-16(24)22-18-8-10-19(11-9-18)31(26,27)30-20-7-5-4-6-17(20)14-23(12-13-28-2)21(25)15-29-3/h4-11H,12-15H2,1-3H3,(H,22,24).
What are the key properties of [2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
[2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 450.51 g/mol, XLogP of 2.03, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 46135286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).