12-(4-chlorophenyl)sulfonyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C19H18ClNO5S — CID 18560150

IUPAC12-(4-chlorophenyl)sulfonyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cccc2c1OC1(C)CC2C(S(=O)(=O)c2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C19H18ClNO5S/c1-19-10-14(13-4-3-5-15(25-2)16(13)26-19)17(18(22)21-19)27(23,24)12-8-6-11(20)7-9-12/h3-9,14,17H,10H2,1-2H3,(H,21,22)
InChIKeyOGTONDWMPWSHQT-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.90
Rot. Bonds3

About 12-(4-chlorophenyl)sulfonyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

12-(4-chlorophenyl)sulfonyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 18560150) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is 12-(4-chlorophenyl)sulfonyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name12-(4-chlorophenyl)sulfonyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID18560150
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Name12-(4-chlorophenyl)sulfonyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1cccc2c1OC1(C)CC2C(S(=O)(=O)c2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C19H18ClNO5S/c1-19-10-14(13-4-3-5-15(25-2)16(13)26-19)17(18(22)21-19)27(23,24)12-8-6-11(20)7-9-12/h3-9,14,17H,10H2,1-2H3,(H,21,22)
InChIKeyOGTONDWMPWSHQT-UHFFFAOYSA-N
XLogP2.90
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-(4-chlorophenyl)sulfonyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-(4-chlorophenyl)sulfonyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 12-(4-chlorophenyl)sulfonyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 18560150) is 12-(4-chlorophenyl)sulfonyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 12-(4-chlorophenyl)sulfonyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 12-(4-chlorophenyl)sulfonyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1cccc2c1OC1(C)CC2C(S(=O)(=O)c2ccc(Cl)cc2)C(=O)N1.
What is the InChIKey of 12-(4-chlorophenyl)sulfonyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is OGTONDWMPWSHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c1-19-10-14(13-4-3-5-15(25-2)16(13)26-19)17(18(22)21-19)27(23,24)12-8-6-11(20)7-9-12/h3-9,14,17H,10H2,1-2H3,(H,21,22).
What are the key properties of 12-(4-chlorophenyl)sulfonyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
12-(4-chlorophenyl)sulfonyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 407.88 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-chlorophenyl)sulfonyl-6-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 18560150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).