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

C23H18F3N5O3S — CID 46932819

IUPAC9-(4-methylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-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(C(F)(F)F)cn4)c3=O)-c3cccnc32)cc1
InChIInChI=1S/C23H18F3N5O3S/c1-14-4-7-16(8-5-14)35(33,34)30-12-10-18-20(17-3-2-11-27-21(17)30)29-31(22(18)32)19-9-6-15(13-28-19)23(24,25)26/h2-9,11,13,29H,10,12H2,1H3
InChIKeyHIIHKNJLXHSCRC-UHFFFAOYSA-N
MW501.49 g/mol
LogP3.70
Rot. Bonds3

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

9-(4-methylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one (PubChem CID 46932819) has the molecular formula C23H18F3N5O3S and a molecular weight of 501.49 g/mol. Its IUPAC name is 9-(4-methylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one.

Molecular Properties

Compound Name9-(4-methylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one
PubChem CID46932819
Molecular FormulaC23H18F3N5O3S
Molecular Weight501.49 g/mol
Exact Mass501.11
IUPAC Name9-(4-methylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-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(C(F)(F)F)cn4)c3=O)-c3cccnc32)cc1
InChIInChI=1S/C23H18F3N5O3S/c1-14-4-7-16(8-5-14)35(33,34)30-12-10-18-20(17-3-2-11-27-21(17)30)29-31(22(18)32)19-9-6-15(13-28-19)23(24,25)26/h2-9,11,13,29H,10,12H2,1H3
InChIKeyHIIHKNJLXHSCRC-UHFFFAOYSA-N
XLogP3.70
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(4-methylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one?
The IUPAC name of 9-(4-methylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one (CID 46932819) is 9-(4-methylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-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 9-(4-methylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one?
The canonical SMILES for 9-(4-methylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-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(C(F)(F)F)cn4)c3=O)-c3cccnc32)cc1.
What is the InChIKey of 9-(4-methylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one?
The InChIKey is HIIHKNJLXHSCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3S/c1-14-4-7-16(8-5-14)35(33,34)30-12-10-18-20(17-3-2-11-27-21(17)30)29-31(22(18)32)19-9-6-15(13-28-19)23(24,25)26/h2-9,11,13,29H,10,12H2,1H3.
What are the key properties of 9-(4-methylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-3,4,9,11-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),11,13-tetraen-5-one?
9-(4-methylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-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 501.49 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-methylphenyl)sulfonyl-4-[5-(trifluoromethyl)-2-pyridinyl]-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 46932819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).