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

C23H24FN3O3S — CID 91632583

IUPAC5-(4-cyclohexylphenyl)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(C3CCCCC3)cc1)C2
InChIInChI=1S/C23H24FN3O3S/c24-18-8-11-22-25-21-12-13-26(15-20(21)23(28)27(22)14-18)31(29,30)19-9-6-17(7-10-19)16-4-2-1-3-5-16/h6-11,14,16H,1-5,12-13,15H2
InChIKeySKRQVOQNSVCHME-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.63
Rot. Bonds3

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

5-(4-cyclohexylphenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632583) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is 5-(4-cyclohexylphenyl)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-cyclohexylphenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632583
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Name5-(4-cyclohexylphenyl)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(C3CCCCC3)cc1)C2
InChIInChI=1S/C23H24FN3O3S/c24-18-8-11-22-25-21-12-13-26(15-20(21)23(28)27(22)14-18)31(29,30)19-9-6-17(7-10-19)16-4-2-1-3-5-16/h6-11,14,16H,1-5,12-13,15H2
InChIKeySKRQVOQNSVCHME-UHFFFAOYSA-N
XLogP3.63
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexylphenyl)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-cyclohexylphenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632583) is 5-(4-cyclohexylphenyl)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-cyclohexylphenyl)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-cyclohexylphenyl)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(C3CCCCC3)cc1)C2.
What is the InChIKey of 5-(4-cyclohexylphenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is SKRQVOQNSVCHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c24-18-8-11-22-25-21-12-13-26(15-20(21)23(28)27(22)14-18)31(29,30)19-9-6-17(7-10-19)16-4-2-1-3-5-16/h6-11,14,16H,1-5,12-13,15H2.
What are the key properties of 5-(4-cyclohexylphenyl)sulfonyl-13-fluoro-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-(4-cyclohexylphenyl)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 441.53 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexylphenyl)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 91632583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).