[2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

C22H29NO7S — CID 46135356

IUPAC[2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOCCN(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(OC)cc2)c1)C(=O)C(C)C
InChIInChI=1S/C22H29NO7S/c1-16(2)22(24)23(12-13-27-3)15-17-6-11-20(29-5)21(14-17)30-31(25,26)19-9-7-18(28-4)8-10-19/h6-11,14,16H,12-13,15H2,1-5H3
InChIKeyAXFNBDBMHXKYOY-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.10
Rot. Bonds11

About [2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate

[2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 46135356) has the molecular formula C22H29NO7S and a molecular weight of 451.54 g/mol. Its IUPAC name is [2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID46135356
Molecular FormulaC22H29NO7S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Name[2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOCCN(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(OC)cc2)c1)C(=O)C(C)C
InChIInChI=1S/C22H29NO7S/c1-16(2)22(24)23(12-13-27-3)15-17-6-11-20(29-5)21(14-17)30-31(25,26)19-9-7-18(28-4)8-10-19/h6-11,14,16H,12-13,15H2,1-5H3
InChIKeyAXFNBDBMHXKYOY-UHFFFAOYSA-N
XLogP3.10
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135412
[4-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4619004
[5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 42811566
N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-2-methylpropanamide
CID 22954099
[5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4543503
[2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
CID 3425257
[5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 3703673
[5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 71954824
[5-[[[(2S)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 93302015
[5-[[3-chloropropanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 42776954
[5-[[[(2S)-2-ethylhexanoyl]-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 98402971
[2-methoxy-5-[[2-methoxyethyl(naphthalene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 3956678

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (CID 46135356) is [2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is COCCN(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(OC)cc2)c1)C(=O)C(C)C.
What is the InChIKey of [2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is AXFNBDBMHXKYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO7S/c1-16(2)22(24)23(12-13-27-3)15-17-6-11-20(29-5)21(14-17)30-31(25,26)19-9-7-18(28-4)8-10-19/h6-11,14,16H,12-13,15H2,1-5H3.
What are the key properties of [2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
[2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 451.54 g/mol, XLogP of 3.10, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 46135356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).