[5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

C22H37NO6S — CID 5002481

IUPAC[5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCCCCCCCCCC(=O)N(CCOC)Cc1ccc(OC)c(OS(C)(=O)=O)c1
InChIInChI=1S/C22H37NO6S/c1-5-6-7-8-9-10-11-12-22(24)23(15-16-27-2)18-19-13-14-20(28-3)21(17-19)29-30(4,25)26/h13-14,17H,5-12,15-16,18H2,1-4H3
InChIKeyHJMJDXXMBYZGRJ-UHFFFAOYSA-N
MW443.61 g/mol
LogP4.15
Rot. Bonds16

About [5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

[5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 5002481) has the molecular formula C22H37NO6S and a molecular weight of 443.61 g/mol. Its IUPAC name is [5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID5002481
Molecular FormulaC22H37NO6S
Molecular Weight443.61 g/mol
Exact Mass443.23
IUPAC Name[5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCCCCCCCCCC(=O)N(CCOC)Cc1ccc(OC)c(OS(C)(=O)=O)c1
InChIInChI=1S/C22H37NO6S/c1-5-6-7-8-9-10-11-12-22(24)23(15-16-27-2)18-19-13-14-20(28-3)21(17-19)29-30(4,25)26/h13-14,17H,5-12,15-16,18H2,1-4H3
InChIKeyHJMJDXXMBYZGRJ-UHFFFAOYSA-N
XLogP4.15
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[[3-chloropropanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 42776954
[2-methoxy-5-[[2-methoxyethyl-(2-phenoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 4221810
[5-[[(3,5-dimethoxybenzoyl)-(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4543503
[2-methoxy-5-[[2-methoxyethyl(naphthalene-1-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 3310846
[2-methoxy-5-[[2-methoxyethyl(naphthalene-2-carbonyl)amino]methyl]phenyl] methanesulfonate
CID 3956678
N-[(3,4-dimethoxyphenyl)methyl]-N-propylbutanamide
CID 71106778
[5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 93110767
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]nonanamide
CID 4235664
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide
CID 4308639
[5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4259556
[4-[[2-methoxyethyl(propanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776024
[2-methoxy-5-[[2-methoxyethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 3493984

Frequently Asked Questions

What is the IUPAC name of [5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (CID 5002481) is [5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is CCCCCCCCCC(=O)N(CCOC)Cc1ccc(OC)c(OS(C)(=O)=O)c1.
What is the InChIKey of [5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is HJMJDXXMBYZGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO6S/c1-5-6-7-8-9-10-11-12-22(24)23(15-16-27-2)18-19-13-14-20(28-3)21(17-19)29-30(4,25)26/h13-14,17H,5-12,15-16,18H2,1-4H3.
What are the key properties of [5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
[5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 443.61 g/mol, XLogP of 4.15, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 5002481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).