N-ethyl-4-nitro-1H-benzimidazole-2-sulfonamide

C9H10N4O4S — CID 3087600

IUPACN-ethyl-4-nitro-1H-benzimidazole-2-sulfonamide
SMILESCCNS(=O)(=O)c1nc2c([N+](=O)[O-])cccc2[nH]1
InChIInChI=1S/C9H10N4O4S/c1-2-10-18(16,17)9-11-6-4-3-5-7(13(14)15)8(6)12-9/h3-5,10H,2H2,1H3,(H,11,12)
InChIKeyRMXVVJGEEUATGV-UHFFFAOYSA-N
MW270.27 g/mol
LogP0.77
Rot. Bonds4

About N-ethyl-4-nitro-1H-benzimidazole-2-sulfonamide

N-ethyl-4-nitro-1H-benzimidazole-2-sulfonamide (PubChem CID 3087600) has the molecular formula C9H10N4O4S and a molecular weight of 270.27 g/mol. Its IUPAC name is N-ethyl-4-nitro-1H-benzimidazole-2-sulfonamide.

Molecular Properties

Compound NameN-ethyl-4-nitro-1H-benzimidazole-2-sulfonamide
PubChem CID3087600
Molecular FormulaC9H10N4O4S
Molecular Weight270.27 g/mol
Exact Mass270.04
IUPAC NameN-ethyl-4-nitro-1H-benzimidazole-2-sulfonamide
SMILESCCNS(=O)(=O)c1nc2c([N+](=O)[O-])cccc2[nH]1
InChIInChI=1S/C9H10N4O4S/c1-2-10-18(16,17)9-11-6-4-3-5-7(13(14)15)8(6)12-9/h3-5,10H,2H2,1H3,(H,11,12)
InChIKeyRMXVVJGEEUATGV-UHFFFAOYSA-N
XLogP0.77
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-ethyl-4-nitro-1H-benzimidazole-2-sulfonamide?
The IUPAC name of N-ethyl-4-nitro-1H-benzimidazole-2-sulfonamide (CID 3087600) is N-ethyl-4-nitro-1H-benzimidazole-2-sulfonamide.
What is the SMILES notation for N-ethyl-4-nitro-1H-benzimidazole-2-sulfonamide?
The canonical SMILES for N-ethyl-4-nitro-1H-benzimidazole-2-sulfonamide is CCNS(=O)(=O)c1nc2c([N+](=O)[O-])cccc2[nH]1.
What is the InChIKey of N-ethyl-4-nitro-1H-benzimidazole-2-sulfonamide?
The InChIKey is RMXVVJGEEUATGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4S/c1-2-10-18(16,17)9-11-6-4-3-5-7(13(14)15)8(6)12-9/h3-5,10H,2H2,1H3,(H,11,12).
What are the key properties of N-ethyl-4-nitro-1H-benzimidazole-2-sulfonamide?
N-ethyl-4-nitro-1H-benzimidazole-2-sulfonamide has a molecular weight of 270.27 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-nitro-1H-benzimidazole-2-sulfonamide is sourced from PubChem (CID 3087600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).