13-chloro-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C18H13ClF3N3O3S — CID 91632540

IUPAC13-chloro-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=c1c2c(nc3ccc(Cl)cn13)CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H13ClF3N3O3S/c19-12-4-5-16-23-15-6-7-24(10-14(15)17(26)25(16)9-12)29(27,28)13-3-1-2-11(8-13)18(20,21)22/h1-5,8-9H,6-7,10H2
InChIKeyDLYLKXUKPIKOCA-UHFFFAOYSA-N
MW443.83 g/mol
LogP3.11
Rot. Bonds2

About 13-chloro-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

13-chloro-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632540) has the molecular formula C18H13ClF3N3O3S and a molecular weight of 443.83 g/mol. Its IUPAC name is 13-chloro-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name13-chloro-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632540
Molecular FormulaC18H13ClF3N3O3S
Molecular Weight443.83 g/mol
Exact Mass443.03
IUPAC Name13-chloro-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=c1c2c(nc3ccc(Cl)cn13)CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H13ClF3N3O3S/c19-12-4-5-16-23-15-6-7-24(10-14(15)17(26)25(16)9-12)29(27,28)13-3-1-2-11(8-13)18(20,21)22/h1-5,8-9H,6-7,10H2
InChIKeyDLYLKXUKPIKOCA-UHFFFAOYSA-N
XLogP3.11
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.83
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 13-chloro-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632540) is 13-chloro-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 13-chloro-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 13-chloro-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=c1c2c(nc3ccc(Cl)cn13)CCN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of 13-chloro-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is DLYLKXUKPIKOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O3S/c19-12-4-5-16-23-15-6-7-24(10-14(15)17(26)25(16)9-12)29(27,28)13-3-1-2-11(8-13)18(20,21)22/h1-5,8-9H,6-7,10H2.
What are the key properties of 13-chloro-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
13-chloro-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 443.83 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).