(1R,8R)-12-chloro-15-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene

C19H13ClF3N3O2S — CID 73348985

IUPAC(1R,8R)-12-chloro-15-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3cc(Cl)ccc3[C@H]1Cc1[nH]ncc12
InChIInChI=1S/C19H13ClF3N3O2S/c20-11-4-5-13-14(7-11)18-15-9-24-25-16(15)8-17(13)26(18)29(27,28)12-3-1-2-10(6-12)19(21,22)23/h1-7,9,17-18H,8H2,(H,24,25)/t17-,18-/m1/s1
InChIKeyUTRSFQSRENQBHC-QZTJIDSGSA-N
MW439.85 g/mol
LogP4.47
Rot. Bonds2

About (1R,8R)-12-chloro-15-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene

(1R,8R)-12-chloro-15-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene (PubChem CID 73348985) has the molecular formula C19H13ClF3N3O2S and a molecular weight of 439.85 g/mol. Its IUPAC name is (1R,8R)-12-chloro-15-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene.

Molecular Properties

Compound Name(1R,8R)-12-chloro-15-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
PubChem CID73348985
Molecular FormulaC19H13ClF3N3O2S
Molecular Weight439.85 g/mol
Exact Mass439.04
IUPAC Name(1R,8R)-12-chloro-15-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3cc(Cl)ccc3[C@H]1Cc1[nH]ncc12
InChIInChI=1S/C19H13ClF3N3O2S/c20-11-4-5-13-14(7-11)18-15-9-24-25-16(15)8-17(13)26(18)29(27,28)12-3-1-2-10(6-12)19(21,22)23/h1-7,9,17-18H,8H2,(H,24,25)/t17-,18-/m1/s1
InChIKeyUTRSFQSRENQBHC-QZTJIDSGSA-N
XLogP4.47
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.85
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,8R)-12-chloro-15-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R)-12-chloro-15-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
The IUPAC name of (1R,8R)-12-chloro-15-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene (CID 73348985) is (1R,8R)-12-chloro-15-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene.
What is the SMILES notation for (1R,8R)-12-chloro-15-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
The canonical SMILES for (1R,8R)-12-chloro-15-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene is O=S(=O)(c1cccc(C(F)(F)F)c1)N1[C@@H]2c3cc(Cl)ccc3[C@H]1Cc1[nH]ncc12.
What is the InChIKey of (1R,8R)-12-chloro-15-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
The InChIKey is UTRSFQSRENQBHC-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H13ClF3N3O2S/c20-11-4-5-13-14(7-11)18-15-9-24-25-16(15)8-17(13)26(18)29(27,28)12-3-1-2-10(6-12)19(21,22)23/h1-7,9,17-18H,8H2,(H,24,25)/t17-,18-/m1/s1.
What are the key properties of (1R,8R)-12-chloro-15-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
(1R,8R)-12-chloro-15-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene has a molecular weight of 439.85 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R)-12-chloro-15-[3-(trifluoromethyl)phenyl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene is sourced from PubChem (CID 73348985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).