11-(3-chlorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C21H17ClN4O3S — CID 53184071

IUPAC11-(3-chlorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CCN(S(=O)(=O)c1cccc(Cl)c1)C2
InChIInChI=1S/C21H17ClN4O3S/c22-15-7-4-8-16(11-15)30(28,29)25-10-9-18-17(13-25)21(27)26-20(23-18)12-19(24-26)14-5-2-1-3-6-14/h1-8,11-12,24H,9-10,13H2
InChIKeyQQMJOUSYTCTDGO-UHFFFAOYSA-N
MW440.91 g/mol
LogP3.09
Rot. Bonds3

About 11-(3-chlorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(3-chlorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53184071) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 11-(3-chlorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(3-chlorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53184071
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name11-(3-chlorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CCN(S(=O)(=O)c1cccc(Cl)c1)C2
InChIInChI=1S/C21H17ClN4O3S/c22-15-7-4-8-16(11-15)30(28,29)25-10-9-18-17(13-25)21(27)26-20(23-18)12-19(24-26)14-5-2-1-3-6-14/h1-8,11-12,24H,9-10,13H2
InChIKeyQQMJOUSYTCTDGO-UHFFFAOYSA-N
XLogP3.09
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(3-chlorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(3-chlorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53184071) is 11-(3-chlorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-(3-chlorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(3-chlorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=c1c2c(nc3cc(-c4ccccc4)[nH]n13)CCN(S(=O)(=O)c1cccc(Cl)c1)C2.
What is the InChIKey of 11-(3-chlorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is QQMJOUSYTCTDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c22-15-7-4-8-16(11-15)30(28,29)25-10-9-18-17(13-25)21(27)26-20(23-18)12-19(24-26)14-5-2-1-3-6-14/h1-8,11-12,24H,9-10,13H2.
What are the key properties of 11-(3-chlorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(3-chlorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 440.91 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-chlorophenyl)sulfonyl-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53184071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).