dimethyl 5-[[1-(4-chlorophenyl)sulfonylcyclopropanecarbonyl]amino]benzene-1,3-dicarboxylate

C20H18ClNO7S — CID 12005070

IUPACdimethyl 5-[[1-(4-chlorophenyl)sulfonylcyclopropanecarbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C20H18ClNO7S/c1-28-17(23)12-9-13(18(24)29-2)11-15(10-12)22-19(25)20(7-8-20)30(26,27)16-5-3-14(21)4-6-16/h3-6,9-11H,7-8H2,1-2H3,(H,22,25)
InChIKeyKYSTXJVKQGFAAS-UHFFFAOYSA-N
MW451.88 g/mol
LogP2.86
Rot. Bonds6

About dimethyl 5-[[1-(4-chlorophenyl)sulfonylcyclopropanecarbonyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[1-(4-chlorophenyl)sulfonylcyclopropanecarbonyl]amino]benzene-1,3-dicarboxylate (PubChem CID 12005070) has the molecular formula C20H18ClNO7S and a molecular weight of 451.88 g/mol. Its IUPAC name is dimethyl 5-[[1-(4-chlorophenyl)sulfonylcyclopropanecarbonyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[1-(4-chlorophenyl)sulfonylcyclopropanecarbonyl]amino]benzene-1,3-dicarboxylate
PubChem CID12005070
Molecular FormulaC20H18ClNO7S
Molecular Weight451.88 g/mol
Exact Mass451.05
IUPAC Namedimethyl 5-[[1-(4-chlorophenyl)sulfonylcyclopropanecarbonyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C20H18ClNO7S/c1-28-17(23)12-9-13(18(24)29-2)11-15(10-12)22-19(25)20(7-8-20)30(26,27)16-5-3-14(21)4-6-16/h3-6,9-11H,7-8H2,1-2H3,(H,22,25)
InChIKeyKYSTXJVKQGFAAS-UHFFFAOYSA-N
XLogP2.86
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[1-(4-chlorophenyl)sulfonylcyclopropanecarbonyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[1-(4-chlorophenyl)sulfonylcyclopropanecarbonyl]amino]benzene-1,3-dicarboxylate (CID 12005070) is dimethyl 5-[[1-(4-chlorophenyl)sulfonylcyclopropanecarbonyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[1-(4-chlorophenyl)sulfonylcyclopropanecarbonyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[1-(4-chlorophenyl)sulfonylcyclopropanecarbonyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[1-(4-chlorophenyl)sulfonylcyclopropanecarbonyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is KYSTXJVKQGFAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO7S/c1-28-17(23)12-9-13(18(24)29-2)11-15(10-12)22-19(25)20(7-8-20)30(26,27)16-5-3-14(21)4-6-16/h3-6,9-11H,7-8H2,1-2H3,(H,22,25).
What are the key properties of dimethyl 5-[[1-(4-chlorophenyl)sulfonylcyclopropanecarbonyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[1-(4-chlorophenyl)sulfonylcyclopropanecarbonyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 451.88 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[1-(4-chlorophenyl)sulfonylcyclopropanecarbonyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 12005070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).