[5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

C21H27NO8S — CID 4543503

IUPAC[5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOCCN(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H27NO8S/c1-26-9-8-22(21(23)16-11-17(27-2)13-18(12-16)28-3)14-15-6-7-19(29-4)20(10-15)30-31(5,24)25/h6-7,10-13H,8-9,14H2,1-5H3
InChIKeyZTXIRZRRZLMNHD-UHFFFAOYSA-N
MW453.51 g/mol
LogP2.34
Rot. Bonds11

About [5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

[5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 4543503) has the molecular formula C21H27NO8S and a molecular weight of 453.51 g/mol. Its IUPAC name is [5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID4543503
Molecular FormulaC21H27NO8S
Molecular Weight453.51 g/mol
Exact Mass453.15
IUPAC Name[5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOCCN(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H27NO8S/c1-26-9-8-22(21(23)16-11-17(27-2)13-18(12-16)28-3)14-15-6-7-19(29-4)20(10-15)30-31(5,24)25/h6-7,10-13H,8-9,14H2,1-5H3
InChIKeyZTXIRZRRZLMNHD-UHFFFAOYSA-N
XLogP2.34
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.34
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(naphthalene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 3956678
[5-[[(3,5-dimethoxybenzoyl)-(2-methylpropyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4034632
[5-[[3-chloropropanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 42776954
[2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 3310846
[2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 4221810
[5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5002481
[2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3493984
[2-methoxy-5-[[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl] methanesulfonate
CID 3425257
[4-[[[3,5-bis(trifluoromethyl)benzoyl]-(2-methoxyethyl)amino]methyl]phenyl] methanesulfonate
CID 3543741
[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-[[(3,5-dimethoxyphenyl)carbamoyl-propan-2-ylamino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3931650

Frequently Asked Questions

What is the IUPAC name of [5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (CID 4543503) is [5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is COCCN(Cc1ccc(OC)c(OS(C)(=O)=O)c1)C(=O)c1cc(OC)cc(OC)c1.
What is the InChIKey of [5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is ZTXIRZRRZLMNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO8S/c1-26-9-8-22(21(23)16-11-17(27-2)13-18(12-16)28-3)14-15-6-7-19(29-4)20(10-15)30-31(5,24)25/h6-7,10-13H,8-9,14H2,1-5H3.
What are the key properties of [5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
[5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 453.51 g/mol, XLogP of 2.34, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 4543503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).