methyl 2-[4-chloro-11-(4-methylphenyl)sulfonyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl]acetate

C20H20ClNO5S — CID 102229861

IUPACmethyl 2-[4-chloro-11-(4-methylphenyl)sulfonyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl]acetate
SMILESCOC(=O)CC1C2CC(c3cc(Cl)ccc3O2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20ClNO5S/c1-12-3-6-14(7-4-12)28(24,25)22-16-10-19(17(22)11-20(23)26-2)27-18-8-5-13(21)9-15(16)18/h3-9,16-17,19H,10-11H2,1-2H3
InChIKeyPLZAEZZEDPGJSG-UHFFFAOYSA-N
MW421.90 g/mol
LogP3.48
Rot. Bonds4

About methyl 2-[4-chloro-11-(4-methylphenyl)sulfonyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl]acetate

methyl 2-[4-chloro-11-(4-methylphenyl)sulfonyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl]acetate (PubChem CID 102229861) has the molecular formula C20H20ClNO5S and a molecular weight of 421.90 g/mol. Its IUPAC name is methyl 2-[4-chloro-11-(4-methylphenyl)sulfonyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-11-(4-methylphenyl)sulfonyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl]acetate
PubChem CID102229861
Molecular FormulaC20H20ClNO5S
Molecular Weight421.90 g/mol
Exact Mass421.08
IUPAC Namemethyl 2-[4-chloro-11-(4-methylphenyl)sulfonyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl]acetate
SMILESCOC(=O)CC1C2CC(c3cc(Cl)ccc3O2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H20ClNO5S/c1-12-3-6-14(7-4-12)28(24,25)22-16-10-19(17(22)11-20(23)26-2)27-18-8-5-13(21)9-15(16)18/h3-9,16-17,19H,10-11H2,1-2H3
InChIKeyPLZAEZZEDPGJSG-UHFFFAOYSA-N
XLogP3.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-chloro-11-(4-methylphenyl)sulfonyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl]acetate with MolForge

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Related Compounds

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methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-11-(4-methylphenyl)sulfonyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl]acetate?
The IUPAC name of methyl 2-[4-chloro-11-(4-methylphenyl)sulfonyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl]acetate (CID 102229861) is methyl 2-[4-chloro-11-(4-methylphenyl)sulfonyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-11-(4-methylphenyl)sulfonyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl]acetate?
The canonical SMILES for methyl 2-[4-chloro-11-(4-methylphenyl)sulfonyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl]acetate is COC(=O)CC1C2CC(c3cc(Cl)ccc3O2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[4-chloro-11-(4-methylphenyl)sulfonyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl]acetate?
The InChIKey is PLZAEZZEDPGJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO5S/c1-12-3-6-14(7-4-12)28(24,25)22-16-10-19(17(22)11-20(23)26-2)27-18-8-5-13(21)9-15(16)18/h3-9,16-17,19H,10-11H2,1-2H3.
What are the key properties of methyl 2-[4-chloro-11-(4-methylphenyl)sulfonyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl]acetate?
methyl 2-[4-chloro-11-(4-methylphenyl)sulfonyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl]acetate has a molecular weight of 421.90 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-11-(4-methylphenyl)sulfonyl-8-oxa-11-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-10-yl]acetate is sourced from PubChem (CID 102229861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).