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

C22H30N2O7S — CID 46135412

IUPAC[2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOCCN(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(OC)cc2)c1)C(=O)NC(C)C
InChIInChI=1S/C22H30N2O7S/c1-16(2)23-22(25)24(12-13-28-3)15-17-6-11-20(30-5)21(14-17)31-32(26,27)19-9-7-18(29-4)8-10-19/h6-11,14,16H,12-13,15H2,1-5H3,(H,23,25)
InChIKeyXGEDZQYKVXXWGN-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.04
Rot. Bonds11

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

[2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 46135412) has the molecular formula C22H30N2O7S and a molecular weight of 466.56 g/mol. Its IUPAC name is [2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID46135412
Molecular FormulaC22H30N2O7S
Molecular Weight466.56 g/mol
Exact Mass466.18
IUPAC Name[2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOCCN(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(OC)cc2)c1)C(=O)NC(C)C
InChIInChI=1S/C22H30N2O7S/c1-16(2)23-22(25)24(12-13-28-3)15-17-6-11-20(30-5)21(14-17)31-32(26,27)19-9-7-18(29-4)8-10-19/h6-11,14,16H,12-13,15H2,1-5H3,(H,23,25)
InChIKeyXGEDZQYKVXXWGN-UHFFFAOYSA-N
XLogP3.04
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.04
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-methoxy-5-[[2-methoxyethyl(2-methylpropanoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135356
[5-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93302021
[5-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46135402
[5-[[2-(dimethylamino)ethyl-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 42811566
[5-[[(3,4-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 3703673
[4-[[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135382
[5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 71954824
[4-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301942
[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
[3-[[cyclopropyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 42811419
[5-[[[(2R)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 98229766

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate (CID 46135412) is [2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is COCCN(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(OC)cc2)c1)C(=O)NC(C)C.
What is the InChIKey of [2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is XGEDZQYKVXXWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O7S/c1-16(2)23-22(25)24(12-13-28-3)15-17-6-11-20(30-5)21(14-17)31-32(26,27)19-9-7-18(29-4)8-10-19/h6-11,14,16H,12-13,15H2,1-5H3,(H,23,25).
What are the key properties of [2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate?
[2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 466.56 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[2-methoxyethyl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 46135412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).