12-(4-chlorophenyl)sulfonyl-10-[(E)-3,3,3-trifluoroprop-1-enyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

C18H17ClF3N3O2S — CID 45487146

IUPAC12-(4-chlorophenyl)sulfonyl-10-[(E)-3,3,3-trifluoroprop-1-enyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESO=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(/C=C/C(F)(F)F)C2
InChIInChI=1S/C18H17ClF3N3O2S/c19-12-1-3-14(4-2-12)28(26,27)25-13-7-11(5-6-18(20,21)22)8-17(25)15-10-23-24-16(15)9-13/h1-6,10-11,13,17H,7-9H2,(H,23,24)/b6-5+
InChIKeyIWSZRDMRWOHUTO-AATRIKPKSA-N
MW431.87 g/mol
LogP4.25
Rot. Bonds3

About 12-(4-chlorophenyl)sulfonyl-10-[(E)-3,3,3-trifluoroprop-1-enyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

12-(4-chlorophenyl)sulfonyl-10-[(E)-3,3,3-trifluoroprop-1-enyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 45487146) has the molecular formula C18H17ClF3N3O2S and a molecular weight of 431.87 g/mol. Its IUPAC name is 12-(4-chlorophenyl)sulfonyl-10-[(E)-3,3,3-trifluoroprop-1-enyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

Molecular Properties

Compound Name12-(4-chlorophenyl)sulfonyl-10-[(E)-3,3,3-trifluoroprop-1-enyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
PubChem CID45487146
Molecular FormulaC18H17ClF3N3O2S
Molecular Weight431.87 g/mol
Exact Mass431.07
IUPAC Name12-(4-chlorophenyl)sulfonyl-10-[(E)-3,3,3-trifluoroprop-1-enyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESO=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(/C=C/C(F)(F)F)C2
InChIInChI=1S/C18H17ClF3N3O2S/c19-12-1-3-14(4-2-12)28(26,27)25-13-7-11(5-6-18(20,21)22)8-17(25)15-10-23-24-16(15)9-13/h1-6,10-11,13,17H,7-9H2,(H,23,24)/b6-5+
InChIKeyIWSZRDMRWOHUTO-AATRIKPKSA-N
XLogP4.25
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-(4-chlorophenyl)sulfonyl-10-[(E)-3,3,3-trifluoroprop-1-enyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The IUPAC name of 12-(4-chlorophenyl)sulfonyl-10-[(E)-3,3,3-trifluoroprop-1-enyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 45487146) is 12-(4-chlorophenyl)sulfonyl-10-[(E)-3,3,3-trifluoroprop-1-enyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.
What is the SMILES notation for 12-(4-chlorophenyl)sulfonyl-10-[(E)-3,3,3-trifluoroprop-1-enyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The canonical SMILES for 12-(4-chlorophenyl)sulfonyl-10-[(E)-3,3,3-trifluoroprop-1-enyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(/C=C/C(F)(F)F)C2.
What is the InChIKey of 12-(4-chlorophenyl)sulfonyl-10-[(E)-3,3,3-trifluoroprop-1-enyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The InChIKey is IWSZRDMRWOHUTO-AATRIKPKSA-N. The full InChI is InChI=1S/C18H17ClF3N3O2S/c19-12-1-3-14(4-2-12)28(26,27)25-13-7-11(5-6-18(20,21)22)8-17(25)15-10-23-24-16(15)9-13/h1-6,10-11,13,17H,7-9H2,(H,23,24)/b6-5+.
What are the key properties of 12-(4-chlorophenyl)sulfonyl-10-[(E)-3,3,3-trifluoroprop-1-enyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
12-(4-chlorophenyl)sulfonyl-10-[(E)-3,3,3-trifluoroprop-1-enyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene has a molecular weight of 431.87 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-chlorophenyl)sulfonyl-10-[(E)-3,3,3-trifluoroprop-1-enyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is sourced from PubChem (CID 45487146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).