12-fluoro-8-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C21H16FN5O2S — CID 66696960

IUPAC12-fluoro-8-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCc1ccc(S(=O)(=O)n2c3cnc(-c4cnn(C)c4)cc3c3cc(F)cnc32)cc1
InChIInChI=1S/C21H16FN5O2S/c1-13-3-5-16(6-4-13)30(28,29)27-20-11-23-19(14-9-25-26(2)12-14)8-17(20)18-7-15(22)10-24-21(18)27/h3-12H,1-2H3
InChIKeyZHEDSCXNUYRMOC-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.67
Rot. Bonds3

About 12-fluoro-8-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

12-fluoro-8-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 66696960) has the molecular formula C21H16FN5O2S and a molecular weight of 421.46 g/mol. Its IUPAC name is 12-fluoro-8-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name12-fluoro-8-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID66696960
Molecular FormulaC21H16FN5O2S
Molecular Weight421.46 g/mol
Exact Mass421.10
IUPAC Name12-fluoro-8-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCc1ccc(S(=O)(=O)n2c3cnc(-c4cnn(C)c4)cc3c3cc(F)cnc32)cc1
InChIInChI=1S/C21H16FN5O2S/c1-13-3-5-16(6-4-13)30(28,29)27-20-11-23-19(14-9-25-26(2)12-14)8-17(20)18-7-15(22)10-24-21(18)27/h3-12H,1-2H3
InChIKeyZHEDSCXNUYRMOC-UHFFFAOYSA-N
XLogP3.67
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-fluoro-8-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-8-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 12-fluoro-8-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 66696960) is 12-fluoro-8-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 12-fluoro-8-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 12-fluoro-8-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is Cc1ccc(S(=O)(=O)n2c3cnc(-c4cnn(C)c4)cc3c3cc(F)cnc32)cc1.
What is the InChIKey of 12-fluoro-8-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is ZHEDSCXNUYRMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2S/c1-13-3-5-16(6-4-13)30(28,29)27-20-11-23-19(14-9-25-26(2)12-14)8-17(20)18-7-15(22)10-24-21(18)27/h3-12H,1-2H3.
What are the key properties of 12-fluoro-8-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
12-fluoro-8-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 421.46 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-8-(4-methylphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 66696960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).