10-(1H-benzimidazol-2-yl)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

C22H20ClN5O2S — CID 56679401

IUPAC10-(1H-benzimidazol-2-yl)-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(c1nc3ccccc3[nH]1)C2
InChIInChI=1S/C22H20ClN5O2S/c23-14-5-7-16(8-6-14)31(29,30)28-15-9-13(10-21(28)17-12-24-27-20(17)11-15)22-25-18-3-1-2-4-19(18)26-22/h1-8,12-13,15,21H,9-11H2,(H,24,27)(H,25,26)
InChIKeyJPQZUJGQGYTZPT-UHFFFAOYSA-N
MW453.96 g/mol
LogP4.17
Rot. Bonds3

About 10-(1H-benzimidazol-2-yl)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

10-(1H-benzimidazol-2-yl)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 56679401) has the molecular formula C22H20ClN5O2S and a molecular weight of 453.96 g/mol. Its IUPAC name is 10-(1H-benzimidazol-2-yl)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

Molecular Properties

Compound Name10-(1H-benzimidazol-2-yl)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
PubChem CID56679401
Molecular FormulaC22H20ClN5O2S
Molecular Weight453.96 g/mol
Exact Mass453.10
IUPAC Name10-(1H-benzimidazol-2-yl)-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(c1nc3ccccc3[nH]1)C2
InChIInChI=1S/C22H20ClN5O2S/c23-14-5-7-16(8-6-14)31(29,30)28-15-9-13(10-21(28)17-12-24-27-20(17)11-15)22-25-18-3-1-2-4-19(18)26-22/h1-8,12-13,15,21H,9-11H2,(H,24,27)(H,25,26)
InChIKeyJPQZUJGQGYTZPT-UHFFFAOYSA-N
XLogP4.17
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-(1H-benzimidazol-2-yl)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The IUPAC name of 10-(1H-benzimidazol-2-yl)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 56679401) is 10-(1H-benzimidazol-2-yl)-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-(1H-benzimidazol-2-yl)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The canonical SMILES for 10-(1H-benzimidazol-2-yl)-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(c1nc3ccccc3[nH]1)C2.
What is the InChIKey of 10-(1H-benzimidazol-2-yl)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The InChIKey is JPQZUJGQGYTZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2S/c23-14-5-7-16(8-6-14)31(29,30)28-15-9-13(10-21(28)17-12-24-27-20(17)11-15)22-25-18-3-1-2-4-19(18)26-22/h1-8,12-13,15,21H,9-11H2,(H,24,27)(H,25,26).
What are the key properties of 10-(1H-benzimidazol-2-yl)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
10-(1H-benzimidazol-2-yl)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene has a molecular weight of 453.96 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1H-benzimidazol-2-yl)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is sourced from PubChem (CID 56679401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).