5-(4-chlorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C17H13ClFN3O3S — CID 91632608

IUPAC5-(4-chlorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=c1c2c(nc3ccc(F)cn13)CCN(S(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C17H13ClFN3O3S/c18-11-1-4-13(5-2-11)26(24,25)21-8-7-15-14(10-21)17(23)22-9-12(19)3-6-16(22)20-15/h1-6,9H,7-8,10H2
InChIKeyOMTNBBKOSYODLK-UHFFFAOYSA-N
MW393.83 g/mol
LogP2.23
Rot. Bonds2

About 5-(4-chlorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-(4-chlorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632608) has the molecular formula C17H13ClFN3O3S and a molecular weight of 393.83 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632608
Molecular FormulaC17H13ClFN3O3S
Molecular Weight393.83 g/mol
Exact Mass393.04
IUPAC Name5-(4-chlorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=c1c2c(nc3ccc(F)cn13)CCN(S(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C17H13ClFN3O3S/c18-11-1-4-13(5-2-11)26(24,25)21-8-7-15-14(10-21)17(23)22-9-12(19)3-6-16(22)20-15/h1-6,9H,7-8,10H2
InChIKeyOMTNBBKOSYODLK-UHFFFAOYSA-N
XLogP2.23
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-(4-chlorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632608) is 5-(4-chlorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-(4-chlorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-(4-chlorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=c1c2c(nc3ccc(F)cn13)CCN(S(=O)(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of 5-(4-chlorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is OMTNBBKOSYODLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3S/c18-11-1-4-13(5-2-11)26(24,25)21-8-7-15-14(10-21)17(23)22-9-12(19)3-6-16(22)20-15/h1-6,9H,7-8,10H2.
What are the key properties of 5-(4-chlorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-(4-chlorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 393.83 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).