12-ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

C25H23FN4O3S — CID 67361798

IUPAC12-ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc3c(-c4ccc(OC)c(F)c4)nn(C)c3c12
InChIInChI=1S/C25H23FN4O3S/c1-5-16-14-30(34(31,32)18-9-6-15(2)7-10-18)25-22(16)24-19(13-27-25)23(28-29(24)3)17-8-11-21(33-4)20(26)12-17/h6-14H,5H2,1-4H3
InChIKeyIBFQQBBTTDCQAW-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.85
Rot. Bonds5

About 12-ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene

12-ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (PubChem CID 67361798) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is 12-ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.

Molecular Properties

Compound Name12-ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
PubChem CID67361798
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name12-ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
SMILESCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc3c(-c4ccc(OC)c(F)c4)nn(C)c3c12
InChIInChI=1S/C25H23FN4O3S/c1-5-16-14-30(34(31,32)18-9-6-15(2)7-10-18)25-22(16)24-19(13-27-25)23(28-29(24)3)17-8-11-21(33-4)20(26)12-17/h6-14H,5H2,1-4H3
InChIKeyIBFQQBBTTDCQAW-UHFFFAOYSA-N
XLogP4.85
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The IUPAC name of 12-ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene (CID 67361798) is 12-ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene.
What is the SMILES notation for 12-ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The canonical SMILES for 12-ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is CCc1cn(S(=O)(=O)c2ccc(C)cc2)c2ncc3c(-c4ccc(OC)c(F)c4)nn(C)c3c12.
What is the InChIKey of 12-ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
The InChIKey is IBFQQBBTTDCQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c1-5-16-14-30(34(31,32)18-9-6-15(2)7-10-18)25-22(16)24-19(13-27-25)23(28-29(24)3)17-8-11-21(33-4)20(26)12-17/h6-14H,5H2,1-4H3.
What are the key properties of 12-ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene?
12-ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene has a molecular weight of 478.55 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-5-(3-fluoro-4-methoxyphenyl)-3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene is sourced from PubChem (CID 67361798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).