5-[(2-tert-butyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline

C20H18N4O4S — CID 139840433

IUPAC5-[(2-tert-butyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline
SMILESCC(C)(C)c1nc2c(S(=O)(=O)c3cccc4cnccc34)c([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C20H18N4O4S/c1-20(2,3)19-22-14-7-8-15(24(25)26)18(17(14)23-19)29(27,28)16-6-4-5-12-11-21-10-9-13(12)16/h4-11H,1-3H3,(H,22,23)
InChIKeyDWOPNCPHQUBLBB-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.15
Rot. Bonds3

About 5-[(2-tert-butyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline

5-[(2-tert-butyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline (PubChem CID 139840433) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 5-[(2-tert-butyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline.

Molecular Properties

Compound Name5-[(2-tert-butyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline
PubChem CID139840433
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name5-[(2-tert-butyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline
SMILESCC(C)(C)c1nc2c(S(=O)(=O)c3cccc4cnccc34)c([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C20H18N4O4S/c1-20(2,3)19-22-14-7-8-15(24(25)26)18(17(14)23-19)29(27,28)16-6-4-5-12-11-21-10-9-13(12)16/h4-11H,1-3H3,(H,22,23)
InChIKeyDWOPNCPHQUBLBB-UHFFFAOYSA-N
XLogP4.15
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-tert-butyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline?
The IUPAC name of 5-[(2-tert-butyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline (CID 139840433) is 5-[(2-tert-butyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline.
What is the SMILES notation for 5-[(2-tert-butyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline?
The canonical SMILES for 5-[(2-tert-butyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline is CC(C)(C)c1nc2c(S(=O)(=O)c3cccc4cnccc34)c([N+](=O)[O-])ccc2[nH]1.
What is the InChIKey of 5-[(2-tert-butyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline?
The InChIKey is DWOPNCPHQUBLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-20(2,3)19-22-14-7-8-15(24(25)26)18(17(14)23-19)29(27,28)16-6-4-5-12-11-21-10-9-13(12)16/h4-11H,1-3H3,(H,22,23).
What are the key properties of 5-[(2-tert-butyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline?
5-[(2-tert-butyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline has a molecular weight of 410.46 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-tert-butyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline is sourced from PubChem (CID 139840433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).