2-ethyl-7-nitro-3H-benzimidazole-5-sulfonamide

C9H10N4O4S — CID 118988926

IUPAC2-ethyl-7-nitro-3H-benzimidazole-5-sulfonamide
SMILESCCc1nc2c([N+](=O)[O-])cc(S(N)(=O)=O)cc2[nH]1
InChIInChI=1S/C9H10N4O4S/c1-2-8-11-6-3-5(18(10,16)17)4-7(13(14)15)9(6)12-8/h3-4H,2H2,1H3,(H,11,12)(H2,10,16,17)
InChIKeyWCERSDGBFWYIDC-UHFFFAOYSA-N
MW270.27 g/mol
LogP0.68
Rot. Bonds3

About 2-ethyl-7-nitro-3H-benzimidazole-5-sulfonamide

2-ethyl-7-nitro-3H-benzimidazole-5-sulfonamide (PubChem CID 118988926) has the molecular formula C9H10N4O4S and a molecular weight of 270.27 g/mol. Its IUPAC name is 2-ethyl-7-nitro-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-ethyl-7-nitro-3H-benzimidazole-5-sulfonamide
PubChem CID118988926
Molecular FormulaC9H10N4O4S
Molecular Weight270.27 g/mol
Exact Mass270.04
IUPAC Name2-ethyl-7-nitro-3H-benzimidazole-5-sulfonamide
SMILESCCc1nc2c([N+](=O)[O-])cc(S(N)(=O)=O)cc2[nH]1
InChIInChI=1S/C9H10N4O4S/c1-2-8-11-6-3-5(18(10,16)17)4-7(13(14)15)9(6)12-8/h3-4H,2H2,1H3,(H,11,12)(H2,10,16,17)
InChIKeyWCERSDGBFWYIDC-UHFFFAOYSA-N
XLogP0.68
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 50.68
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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Related Compounds

2-Methyl-5-nitrobenzimidazole
CID 74524
1H-Benzimidazole-6-sulfonic acid, 2-butyl-
CID 1594685
Oryzalin metabolite OR-14
CID 101913340
2-Ethyl-7-nitro-1-propyl-1H-benzo[d]imidazole-5-sulfonamide
CID 118988925
2-Propyl-5-nitrobenzoimidazole
CID 838516
2-Ethyl-6-nitro-1H-benzimidazole
CID 241679
2-(4-methylsulfonyl-2,6-dinitrophenyl)sulfanyl-1H-benzimidazole
CID 4460245
N-[2-(1-methyl-5-nitro-1H-benzimidazol-2-yl)ethyl]benzenesulfonamide
CID 17585242
1H-Benzimidazol-5-amine, 4,6-dinitro-2-methyl-N-phenyl-
CID 4214625
2-(Trifluoromethyl)-1H-benzimidazole-6-sulfonamide
CID 198631
1H-Benzimidazole-2-sulfonamide, N-ethyl-4-nitro-
CID 3087600
1H-Benzimidazole-2-sulfonamide, 5-nitro-
CID 3087602

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-nitro-3H-benzimidazole-5-sulfonamide?
The IUPAC name of 2-ethyl-7-nitro-3H-benzimidazole-5-sulfonamide (CID 118988926) is 2-ethyl-7-nitro-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for 2-ethyl-7-nitro-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for 2-ethyl-7-nitro-3H-benzimidazole-5-sulfonamide is CCc1nc2c([N+](=O)[O-])cc(S(N)(=O)=O)cc2[nH]1.
What is the InChIKey of 2-ethyl-7-nitro-3H-benzimidazole-5-sulfonamide?
The InChIKey is WCERSDGBFWYIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4S/c1-2-8-11-6-3-5(18(10,16)17)4-7(13(14)15)9(6)12-8/h3-4H,2H2,1H3,(H,11,12)(H2,10,16,17).
What are the key properties of 2-ethyl-7-nitro-3H-benzimidazole-5-sulfonamide?
2-ethyl-7-nitro-3H-benzimidazole-5-sulfonamide has a molecular weight of 270.27 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-nitro-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 118988926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).