dimethyl 4-(2,3-dichlorophenyl)-2,6-bis(methylsulfonyl)-1,4-dihydropyridine-3,5-dicarboxylate

C17H17Cl2NO8S2 — CID 68640985

IUPACdimethyl 4-(2,3-dichlorophenyl)-2,6-bis(methylsulfonyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(S(C)(=O)=O)NC(S(C)(=O)=O)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C17H17Cl2NO8S2/c1-27-16(21)11-10(8-6-5-7-9(18)13(8)19)12(17(22)28-2)15(30(4,25)26)20-14(11)29(3,23)24/h5-7,10,20H,1-4H3
InChIKeyOOZJUKVCMSNMCD-UHFFFAOYSA-N
MW498.36 g/mol
LogP1.54
Rot. Bonds5

About dimethyl 4-(2,3-dichlorophenyl)-2,6-bis(methylsulfonyl)-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(2,3-dichlorophenyl)-2,6-bis(methylsulfonyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 68640985) has the molecular formula C17H17Cl2NO8S2 and a molecular weight of 498.36 g/mol. Its IUPAC name is dimethyl 4-(2,3-dichlorophenyl)-2,6-bis(methylsulfonyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2,3-dichlorophenyl)-2,6-bis(methylsulfonyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID68640985
Molecular FormulaC17H17Cl2NO8S2
Molecular Weight498.36 g/mol
Exact Mass496.98
IUPAC Namedimethyl 4-(2,3-dichlorophenyl)-2,6-bis(methylsulfonyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(S(C)(=O)=O)NC(S(C)(=O)=O)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C17H17Cl2NO8S2/c1-27-16(21)11-10(8-6-5-7-9(18)13(8)19)12(17(22)28-2)15(30(4,25)26)20-14(11)29(3,23)24/h5-7,10,20H,1-4H3
InChIKeyOOZJUKVCMSNMCD-UHFFFAOYSA-N
XLogP1.54
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
3-O-methyl 5-O-(2-methylprop-2-enyl) 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70082073
4-(2,3-dichlorophenyl)-5-methoxycarbonyl-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 139664236
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;pyridine
CID 19026228
5-O-(butanoyloxymethyl) 3-O-methyl (4S)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22884799
5-O-(butanoyloxymethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;methane
CID 167600109
dimethyl (1R,8R)-3,10-dichlorotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12,15-heptaene-15,16-dicarboxylate
CID 139063258
5-O-ethyl 3-O-(trideuterio(113C)methyl) 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 76973107
1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone
CID 163827025
dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 141441215
methyl 5-[3-[[amino(methylsulfanyl)methylidene]amino]propanoyl]-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate;hydroiodide
CID 173403423

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,3-dichlorophenyl)-2,6-bis(methylsulfonyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2,3-dichlorophenyl)-2,6-bis(methylsulfonyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 68640985) is dimethyl 4-(2,3-dichlorophenyl)-2,6-bis(methylsulfonyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2,3-dichlorophenyl)-2,6-bis(methylsulfonyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2,3-dichlorophenyl)-2,6-bis(methylsulfonyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(S(C)(=O)=O)NC(S(C)(=O)=O)=C(C(=O)OC)C1c1cccc(Cl)c1Cl.
What is the InChIKey of dimethyl 4-(2,3-dichlorophenyl)-2,6-bis(methylsulfonyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is OOZJUKVCMSNMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO8S2/c1-27-16(21)11-10(8-6-5-7-9(18)13(8)19)12(17(22)28-2)15(30(4,25)26)20-14(11)29(3,23)24/h5-7,10,20H,1-4H3.
What are the key properties of dimethyl 4-(2,3-dichlorophenyl)-2,6-bis(methylsulfonyl)-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(2,3-dichlorophenyl)-2,6-bis(methylsulfonyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 498.36 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,3-dichlorophenyl)-2,6-bis(methylsulfonyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 68640985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).