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

C17H17Cl2N3O2S — CID 45279506

IUPAC10-[(E)-2-chloroethenyl]-12-(4-chlorophenyl)sulfonyl-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/Cl)C2
InChIInChI=1S/C17H17Cl2N3O2S/c18-6-5-11-7-13-9-16-15(10-20-21-16)17(8-11)22(13)25(23,24)14-3-1-12(19)2-4-14/h1-6,10-11,13,17H,7-9H2,(H,20,21)/b6-5+
InChIKeyQEQUGUBWQITVER-AATRIKPKSA-N
MW398.32 g/mol
LogP3.88
Rot. Bonds3

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

10-[(E)-2-chloroethenyl]-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 45279506) has the molecular formula C17H17Cl2N3O2S and a molecular weight of 398.32 g/mol. Its IUPAC name is 10-[(E)-2-chloroethenyl]-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

Molecular Properties

Compound Name10-[(E)-2-chloroethenyl]-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
PubChem CID45279506
Molecular FormulaC17H17Cl2N3O2S
Molecular Weight398.32 g/mol
Exact Mass397.04
IUPAC Name10-[(E)-2-chloroethenyl]-12-(4-chlorophenyl)sulfonyl-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/Cl)C2
InChIInChI=1S/C17H17Cl2N3O2S/c18-6-5-11-7-13-9-16-15(10-20-21-16)17(8-11)22(13)25(23,24)14-3-1-12(19)2-4-14/h1-6,10-11,13,17H,7-9H2,(H,20,21)/b6-5+
InChIKeyQEQUGUBWQITVER-AATRIKPKSA-N
XLogP3.88
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-[(E)-2-chloroethenyl]-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The IUPAC name of 10-[(E)-2-chloroethenyl]-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 45279506) is 10-[(E)-2-chloroethenyl]-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.
What is the SMILES notation for 10-[(E)-2-chloroethenyl]-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The canonical SMILES for 10-[(E)-2-chloroethenyl]-12-(4-chlorophenyl)sulfonyl-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/Cl)C2.
What is the InChIKey of 10-[(E)-2-chloroethenyl]-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The InChIKey is QEQUGUBWQITVER-AATRIKPKSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2S/c18-6-5-11-7-13-9-16-15(10-20-21-16)17(8-11)22(13)25(23,24)14-3-1-12(19)2-4-14/h1-6,10-11,13,17H,7-9H2,(H,20,21)/b6-5+.
What are the key properties of 10-[(E)-2-chloroethenyl]-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
10-[(E)-2-chloroethenyl]-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene has a molecular weight of 398.32 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(E)-2-chloroethenyl]-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is sourced from PubChem (CID 45279506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).