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

C24H18ClF3N4O3S — CID 46932821

IUPAC4-[2-chloro-5-(trifluoromethyl)phenyl]-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(-c4cc(C(F)(F)F)ccc4Cl)c3=O)-c3cccnc32)cc1
InChIInChI=1S/C24H18ClF3N4O3S/c1-14-4-7-16(8-5-14)36(34,35)31-12-10-18-21(17-3-2-11-29-22(17)31)30-32(23(18)33)20-13-15(24(26,27)28)6-9-19(20)25/h2-9,11,13,30H,10,12H2,1H3
InChIKeyYYDYNTDXTRUJQW-UHFFFAOYSA-N
MW534.95 g/mol
LogP4.96
Rot. Bonds3

About 4-[2-chloro-5-(trifluoromethyl)phenyl]-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-[2-chloro-5-(trifluoromethyl)phenyl]-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 46932821) has the molecular formula C24H18ClF3N4O3S and a molecular weight of 534.95 g/mol. Its IUPAC name is 4-[2-chloro-5-(trifluoromethyl)phenyl]-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-[2-chloro-5-(trifluoromethyl)phenyl]-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 CID46932821
Molecular FormulaC24H18ClF3N4O3S
Molecular Weight534.95 g/mol
Exact Mass534.07
IUPAC Name4-[2-chloro-5-(trifluoromethyl)phenyl]-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(-c4cc(C(F)(F)F)ccc4Cl)c3=O)-c3cccnc32)cc1
InChIInChI=1S/C24H18ClF3N4O3S/c1-14-4-7-16(8-5-14)36(34,35)31-12-10-18-21(17-3-2-11-29-22(17)31)30-32(23(18)33)20-13-15(24(26,27)28)6-9-19(20)25/h2-9,11,13,30H,10,12H2,1H3
InChIKeyYYDYNTDXTRUJQW-UHFFFAOYSA-N
XLogP4.96
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.95
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-chloro-5-(trifluoromethyl)phenyl]-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-[2-chloro-5-(trifluoromethyl)phenyl]-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-[2-chloro-5-(trifluoromethyl)phenyl]-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 46932821) is 4-[2-chloro-5-(trifluoromethyl)phenyl]-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-[2-chloro-5-(trifluoromethyl)phenyl]-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-[2-chloro-5-(trifluoromethyl)phenyl]-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(-c4cc(C(F)(F)F)ccc4Cl)c3=O)-c3cccnc32)cc1.
What is the InChIKey of 4-[2-chloro-5-(trifluoromethyl)phenyl]-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 YYDYNTDXTRUJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O3S/c1-14-4-7-16(8-5-14)36(34,35)31-12-10-18-21(17-3-2-11-29-22(17)31)30-32(23(18)33)20-13-15(24(26,27)28)6-9-19(20)25/h2-9,11,13,30H,10,12H2,1H3.
What are the key properties of 4-[2-chloro-5-(trifluoromethyl)phenyl]-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-[2-chloro-5-(trifluoromethyl)phenyl]-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 534.95 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(trifluoromethyl)phenyl]-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 46932821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).