N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide

C15H14N4O4S — CID 110711936

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C15H14N4O4S/c20-19(21)11-4-3-5-12(10-11)24(22,23)16-9-8-15-17-13-6-1-2-7-14(13)18-15/h1-7,10,16H,8-9H2,(H,17,18)
InChIKeyRGKDXNKSLBBVRA-UHFFFAOYSA-N
MW346.37 g/mol
LogP1.99
Rot. Bonds6

About N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide

N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide (PubChem CID 110711936) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
PubChem CID110711936
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C15H14N4O4S/c20-19(21)11-4-3-5-12(10-11)24(22,23)16-9-8-15-17-13-6-1-2-7-14(13)18-15/h1-7,10,16H,8-9H2,(H,17,18)
InChIKeyRGKDXNKSLBBVRA-UHFFFAOYSA-N
XLogP1.99
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 51.99
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

N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 719296
N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide
CID 19590106
N-[(6-nitro-1H-benzimidazol-2-yl)methyl]benzenesulfonamide
CID 30160078
3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 172813710
2-[2-(1H-benzimidazol-2-yl)ethylamino]-5-nitrobenzonitrile
CID 51429599
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-cyanobenzenesulfonamide
CID 110711939
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489
3-nitro-N-octylbenzenesulfonamide
CID 19681347
N-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110325883
N-[2-(1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-5-sulfonamide
CID 102693515
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[(3,4-dimethylphenyl)sulfonylamino]acetamide
CID 146024065
N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-3-nitrobenzenesulfonamide
CID 110320363

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide (CID 110711936) is N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCCc2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide?
The InChIKey is RGKDXNKSLBBVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c20-19(21)11-4-3-5-12(10-11)24(22,23)16-9-8-15-17-13-6-1-2-7-14(13)18-15/h1-7,10,16H,8-9H2,(H,17,18).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide has a molecular weight of 346.37 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 110711936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).