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

C18H14N4O4S — CID 139840426

IUPAC5-[(2-ethyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline
SMILESCCc1nc2c(S(=O)(=O)c3cccc4cnccc34)c([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C18H14N4O4S/c1-2-16-20-13-6-7-14(22(23)24)18(17(13)21-16)27(25,26)15-5-3-4-11-10-19-9-8-12(11)15/h3-10H,2H2,1H3,(H,20,21)
InChIKeyPROWCVVCVGDXMF-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.41
Rot. Bonds4

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

5-[(2-ethyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline (PubChem CID 139840426) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is 5-[(2-ethyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline.

Molecular Properties

Compound Name5-[(2-ethyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline
PubChem CID139840426
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC Name5-[(2-ethyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline
SMILESCCc1nc2c(S(=O)(=O)c3cccc4cnccc34)c([N+](=O)[O-])ccc2[nH]1
InChIInChI=1S/C18H14N4O4S/c1-2-16-20-13-6-7-14(22(23)24)18(17(13)21-16)27(25,26)15-5-3-4-11-10-19-9-8-12(11)15/h3-10H,2H2,1H3,(H,20,21)
InChIKeyPROWCVVCVGDXMF-UHFFFAOYSA-N
XLogP3.41
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.41
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-ethyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline?
The IUPAC name of 5-[(2-ethyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline (CID 139840426) is 5-[(2-ethyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline.
What is the SMILES notation for 5-[(2-ethyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline?
The canonical SMILES for 5-[(2-ethyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline is CCc1nc2c(S(=O)(=O)c3cccc4cnccc34)c([N+](=O)[O-])ccc2[nH]1.
What is the InChIKey of 5-[(2-ethyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline?
The InChIKey is PROWCVVCVGDXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S/c1-2-16-20-13-6-7-14(22(23)24)18(17(13)21-16)27(25,26)15-5-3-4-11-10-19-9-8-12(11)15/h3-10H,2H2,1H3,(H,20,21).
What are the key properties of 5-[(2-ethyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline?
5-[(2-ethyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline has a molecular weight of 382.40 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethyl-5-nitro-1H-benzimidazol-4-yl)sulfonyl]isoquinoline is sourced from PubChem (CID 139840426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).