5-(2-chlorophenyl)-12-pyridin-3-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C20H16ClN5O3S — CID 53183938

IUPAC5-(2-chlorophenyl)-12-pyridin-3-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4Cl)[nH]n13)CN(S(=O)(=O)c1cccnc1)CC2
InChIInChI=1S/C20H16ClN5O3S/c21-16-6-2-1-5-14(16)17-10-19-23-18-12-25(9-7-15(18)20(27)26(19)24-17)30(28,29)13-4-3-8-22-11-13/h1-6,8,10-11,24H,7,9,12H2
InChIKeyQSNXHRDQACPERU-UHFFFAOYSA-N
MW441.90 g/mol
LogP2.48
Rot. Bonds3

About 5-(2-chlorophenyl)-12-pyridin-3-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(2-chlorophenyl)-12-pyridin-3-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183938) has the molecular formula C20H16ClN5O3S and a molecular weight of 441.90 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-12-pyridin-3-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-12-pyridin-3-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183938
Molecular FormulaC20H16ClN5O3S
Molecular Weight441.90 g/mol
Exact Mass441.07
IUPAC Name5-(2-chlorophenyl)-12-pyridin-3-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3cc(-c4ccccc4Cl)[nH]n13)CN(S(=O)(=O)c1cccnc1)CC2
InChIInChI=1S/C20H16ClN5O3S/c21-16-6-2-1-5-14(16)17-10-19-23-18-12-25(9-7-15(18)20(27)26(19)24-17)30(28,29)13-4-3-8-22-11-13/h1-6,8,10-11,24H,7,9,12H2
InChIKeyQSNXHRDQACPERU-UHFFFAOYSA-N
XLogP2.48
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(2-chlorophenyl)-12-pyridin-3-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-12-pyridin-3-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(2-chlorophenyl)-12-pyridin-3-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183938) is 5-(2-chlorophenyl)-12-pyridin-3-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(2-chlorophenyl)-12-pyridin-3-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(2-chlorophenyl)-12-pyridin-3-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=c1c2c(nc3cc(-c4ccccc4Cl)[nH]n13)CN(S(=O)(=O)c1cccnc1)CC2.
What is the InChIKey of 5-(2-chlorophenyl)-12-pyridin-3-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is QSNXHRDQACPERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O3S/c21-16-6-2-1-5-14(16)17-10-19-23-18-12-25(9-7-15(18)20(27)26(19)24-17)30(28,29)13-4-3-8-22-11-13/h1-6,8,10-11,24H,7,9,12H2.
What are the key properties of 5-(2-chlorophenyl)-12-pyridin-3-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(2-chlorophenyl)-12-pyridin-3-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 441.90 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-12-pyridin-3-ylsulfonyl-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).