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

C17H16ClN3O2S — CID 45279238

IUPAC12-(4-chlorophenyl)sulfonyl-10-ethynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESC#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O2S/c1-2-11-7-13-9-16-15(10-19-20-16)17(8-11)21(13)24(22,23)14-5-3-12(18)4-6-14/h1,3-6,10-11,13,17H,7-9H2,(H,19,20)
InChIKeyIMLZVQJYFBAVIP-UHFFFAOYSA-N
MW361.85 g/mol
LogP2.76
Rot. Bonds2

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

12-(4-chlorophenyl)sulfonyl-10-ethynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 45279238) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 12-(4-chlorophenyl)sulfonyl-10-ethynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

Molecular Properties

Compound Name12-(4-chlorophenyl)sulfonyl-10-ethynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
PubChem CID45279238
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name12-(4-chlorophenyl)sulfonyl-10-ethynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESC#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O2S/c1-2-11-7-13-9-16-15(10-19-20-16)17(8-11)21(13)24(22,23)14-5-3-12(18)4-6-14/h1,3-6,10-11,13,17H,7-9H2,(H,19,20)
InChIKeyIMLZVQJYFBAVIP-UHFFFAOYSA-N
XLogP2.76
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-(4-chlorophenyl)sulfonyl-10-ethynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The IUPAC name of 12-(4-chlorophenyl)sulfonyl-10-ethynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 45279238) is 12-(4-chlorophenyl)sulfonyl-10-ethynyl-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-ethynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The canonical SMILES for 12-(4-chlorophenyl)sulfonyl-10-ethynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is C#CC1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 12-(4-chlorophenyl)sulfonyl-10-ethynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The InChIKey is IMLZVQJYFBAVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-2-11-7-13-9-16-15(10-19-20-16)17(8-11)21(13)24(22,23)14-5-3-12(18)4-6-14/h1,3-6,10-11,13,17H,7-9H2,(H,19,20).
What are the key properties of 12-(4-chlorophenyl)sulfonyl-10-ethynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
12-(4-chlorophenyl)sulfonyl-10-ethynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene has a molecular weight of 361.85 g/mol, XLogP of 2.76, 2 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-ethynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is sourced from PubChem (CID 45279238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).