4-(3-chloro-4-fluorophenyl)-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one

C23H18ClFN4O3S — CID 46932619

IUPAC4-(3-chloro-4-fluorophenyl)-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one
SMILESCc1ccc(S(=O)(=O)N2CCc3c([nH]n(-c4ccc(F)c(Cl)c4)c3=O)-c3cccnc32)cc1
InChIInChI=1S/C23H18ClFN4O3S/c1-14-4-7-16(8-5-14)33(31,32)28-12-10-18-21(17-3-2-11-26-22(17)28)27-29(23(18)30)15-6-9-20(25)19(24)13-15/h2-9,11,13,27H,10,12H2,1H3
InChIKeyWJQMMLOKIZODCO-UHFFFAOYSA-N
MW484.94 g/mol
LogP4.08
Rot. Bonds3

About 4-(3-chloro-4-fluorophenyl)-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one

4-(3-chloro-4-fluorophenyl)-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one (PubChem CID 46932619) has the molecular formula C23H18ClFN4O3S and a molecular weight of 484.94 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one
PubChem CID46932619
Molecular FormulaC23H18ClFN4O3S
Molecular Weight484.94 g/mol
Exact Mass484.08
IUPAC Name4-(3-chloro-4-fluorophenyl)-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one
SMILESCc1ccc(S(=O)(=O)N2CCc3c([nH]n(-c4ccc(F)c(Cl)c4)c3=O)-c3cccnc32)cc1
InChIInChI=1S/C23H18ClFN4O3S/c1-14-4-7-16(8-5-14)33(31,32)28-12-10-18-21(17-3-2-11-26-22(17)28)27-29(23(18)30)15-6-9-20(25)19(24)13-15/h2-9,11,13,27H,10,12H2,1H3
InChIKeyWJQMMLOKIZODCO-UHFFFAOYSA-N
XLogP4.08
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-chloro-4-fluorophenyl)-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one (CID 46932619) is 4-(3-chloro-4-fluorophenyl)-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one is Cc1ccc(S(=O)(=O)N2CCc3c([nH]n(-c4ccc(F)c(Cl)c4)c3=O)-c3cccnc32)cc1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one?
The InChIKey is WJQMMLOKIZODCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O3S/c1-14-4-7-16(8-5-14)33(31,32)28-12-10-18-21(17-3-2-11-26-22(17)28)27-29(23(18)30)15-6-9-20(25)19(24)13-15/h2-9,11,13,27H,10,12H2,1H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one?
4-(3-chloro-4-fluorophenyl)-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one has a molecular weight of 484.94 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-9-(4-methylphenyl)sulfonyl-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one is sourced from PubChem (CID 46932619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).