sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate

C15H18NNaO8S — CID 162339250

IUPACsodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate
SMILESCCC(=O)N(C)CCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C15H19NO8S.Na/c1-4-13(17)16(2)5-6-24-15(19)11-7-10(14(18)23-3)8-12(9-11)25(20,21)22;/h7-9H,4-6H2,1-3H3,(H,20,21,22);/q;+1/p-1
InChIKeyIXYGIXLSNYPLDF-UHFFFAOYSA-M
MW395.37 g/mol
LogP-2.59
Rot. Bonds7

About sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate

sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate (PubChem CID 162339250) has the molecular formula C15H18NNaO8S and a molecular weight of 395.37 g/mol. Its IUPAC name is sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate
PubChem CID162339250
Molecular FormulaC15H18NNaO8S
Molecular Weight395.37 g/mol
Exact Mass395.07
IUPAC Namesodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate
SMILESCCC(=O)N(C)CCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C15H19NO8S.Na/c1-4-13(17)16(2)5-6-24-15(19)11-7-10(14(18)23-3)8-12(9-11)25(20,21)22;/h7-9H,4-6H2,1-3H3,(H,20,21,22);/q;+1/p-1
InChIKeyIXYGIXLSNYPLDF-UHFFFAOYSA-M
XLogP-2.59
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 5-2.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate 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

3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate
CID 59655655
3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium
CID 22366904
sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate
CID 158872572
potassium;sodium;pentakis(3-acetyl-5-(2-methoxyethoxycarbonyl)benzenesulfonate);methane
CID 160653744
3,5-bis[2-[2-(2-hydroxyethoxy)ethoxy]ethoxycarbonyl]benzenesulfonate
CID 58982223
magnesium bis(3,5-bis(3-methylbutoxycarbonyl)benzenesulfonate)
CID 87698263
3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium
CID 160710633
2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonyl-methylamino]ethanesulfonic acid
CID 21429819
sodium 3-butoxycarbonylbenzenesulfonate
CID 23704490
sodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate
CID 87720985
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
3,5-bis[2-(2-hydroxyethoxy)ethoxycarbonyl]benzenesulfonate;methyl(triphenyl)phosphanium
CID 159798659

Frequently Asked Questions

What is the IUPAC name of sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate?
The IUPAC name of sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate (CID 162339250) is sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate.
What is the SMILES notation for sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate?
The canonical SMILES for sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate is CCC(=O)N(C)CCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate?
The InChIKey is IXYGIXLSNYPLDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19NO8S.Na/c1-4-13(17)16(2)5-6-24-15(19)11-7-10(14(18)23-3)8-12(9-11)25(20,21)22;/h7-9H,4-6H2,1-3H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate?
sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate has a molecular weight of 395.37 g/mol, XLogP of -2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate is sourced from PubChem (CID 162339250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).