benzenesulfonic acid;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(1,1,2,2,2-pentadeuterioethoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate

C26H30ClNO8S — CID 154731294

IUPACbenzenesulfonic acid;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(1,1,2,2,2-pentadeuterioethoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESO=S(=O)(O)c1ccccc1.[2H]C([2H])([2H])C([2H])([2H])OCC1=C(C(=O)OCC)C(c2ccccc2Cl)C(C(=O)OC)=C(C)N1
InChIInChI=1S/C20H24ClNO5.C6H6O3S/c1-5-26-11-15-18(20(24)27-6-2)17(13-9-7-8-10-14(13)21)16(12(3)22-15)19(23)25-4;7-10(8,9)6-4-2-1-3-5-6/h7-10,17,22H,5-6,11H2,1-4H3;1-5H,(H,7,8,9)/i1D3,5D2;
InChIKeyTYFJCFWLIZROJW-PAJIIYFZSA-N
MW557.08 g/mol
LogP4.26
Rot. Bonds9

About benzenesulfonic acid;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(1,1,2,2,2-pentadeuterioethoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate

benzenesulfonic acid;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(1,1,2,2,2-pentadeuterioethoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 154731294) has the molecular formula C26H30ClNO8S and a molecular weight of 557.08 g/mol. Its IUPAC name is benzenesulfonic acid;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(1,1,2,2,2-pentadeuterioethoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebenzenesulfonic acid;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(1,1,2,2,2-pentadeuterioethoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID154731294
Molecular FormulaC26H30ClNO8S
Molecular Weight557.08 g/mol
Exact Mass556.17
IUPAC Namebenzenesulfonic acid;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(1,1,2,2,2-pentadeuterioethoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESO=S(=O)(O)c1ccccc1.[2H]C([2H])([2H])C([2H])([2H])OCC1=C(C(=O)OCC)C(c2ccccc2Cl)C(C(=O)OC)=C(C)N1
InChIInChI=1S/C20H24ClNO5.C6H6O3S/c1-5-26-11-15-18(20(24)27-6-2)17(13-9-7-8-10-14(13)21)16(12(3)22-15)19(23)25-4;7-10(8,9)6-4-2-1-3-5-6/h7-10,17,22H,5-6,11H2,1-4H3;1-5H,(H,7,8,9)/i1D3,5D2;
InChIKeyTYFJCFWLIZROJW-PAJIIYFZSA-N
XLogP4.26
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.08
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;4-methylbenzenesulfonic acid
CID 10175242
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid;hydrate
CID 76969835
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 25054368
3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 112500513
copper;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 175101966
benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 161402799
3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923051
3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 20789398
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;2-hydroxyethanesulfonic acid
CID 53241216
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;formic acid
CID 25054369
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfinic acid
CID 142915532

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(1,1,2,2,2-pentadeuterioethoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of benzenesulfonic acid;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(1,1,2,2,2-pentadeuterioethoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 154731294) is benzenesulfonic acid;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(1,1,2,2,2-pentadeuterioethoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for benzenesulfonic acid;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(1,1,2,2,2-pentadeuterioethoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for benzenesulfonic acid;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(1,1,2,2,2-pentadeuterioethoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate is O=S(=O)(O)c1ccccc1.[2H]C([2H])([2H])C([2H])([2H])OCC1=C(C(=O)OCC)C(c2ccccc2Cl)C(C(=O)OC)=C(C)N1.
What is the InChIKey of benzenesulfonic acid;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(1,1,2,2,2-pentadeuterioethoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is TYFJCFWLIZROJW-PAJIIYFZSA-N. The full InChI is InChI=1S/C20H24ClNO5.C6H6O3S/c1-5-26-11-15-18(20(24)27-6-2)17(13-9-7-8-10-14(13)21)16(12(3)22-15)19(23)25-4;7-10(8,9)6-4-2-1-3-5-6/h7-10,17,22H,5-6,11H2,1-4H3;1-5H,(H,7,8,9)/i1D3,5D2;.
What are the key properties of benzenesulfonic acid;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(1,1,2,2,2-pentadeuterioethoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate?
benzenesulfonic acid;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(1,1,2,2,2-pentadeuterioethoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 557.08 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-(1,1,2,2,2-pentadeuterioethoxymethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 154731294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).