N,N-bis[2-(benzimidazol-1-yl)ethyl]-4-nitrobenzenesulfonamide

C24H22N6O4S — CID 102220628

IUPACN,N-bis[2-(benzimidazol-1-yl)ethyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(CCn2cnc3ccccc32)CCn2cnc3ccccc32)cc1
InChIInChI=1S/C24H22N6O4S/c31-30(32)19-9-11-20(12-10-19)35(33,34)29(15-13-27-17-25-21-5-1-3-7-23(21)27)16-14-28-18-26-22-6-2-4-8-24(22)28/h1-12,17-18H,13-16H2
InChIKeyRAYCNWWXYGEXFW-UHFFFAOYSA-N
MW490.55 g/mol
LogP3.69
Rot. Bonds9

About N,N-bis[2-(benzimidazol-1-yl)ethyl]-4-nitrobenzenesulfonamide

N,N-bis[2-(benzimidazol-1-yl)ethyl]-4-nitrobenzenesulfonamide (PubChem CID 102220628) has the molecular formula C24H22N6O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is N,N-bis[2-(benzimidazol-1-yl)ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis[2-(benzimidazol-1-yl)ethyl]-4-nitrobenzenesulfonamide
PubChem CID102220628
Molecular FormulaC24H22N6O4S
Molecular Weight490.55 g/mol
Exact Mass490.14
IUPAC NameN,N-bis[2-(benzimidazol-1-yl)ethyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(CCn2cnc3ccccc32)CCn2cnc3ccccc32)cc1
InChIInChI=1S/C24H22N6O4S/c31-30(32)19-9-11-20(12-10-19)35(33,34)29(15-13-27-17-25-21-5-1-3-7-23(21)27)16-14-28-18-26-22-6-2-4-8-24(22)28/h1-12,17-18H,13-16H2
InChIKeyRAYCNWWXYGEXFW-UHFFFAOYSA-N
XLogP3.69
TPSA116.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(benzimidazol-1-yl)ethyl (4-nitrophenyl) carbonate
CID 143009137
N-(benzimidazol-1-ylmethyl)-4-nitrobenzamide
CID 71353265
N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide
CID 154451677
N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575994
2-(benzimidazol-1-yl)-N-[benzyl(methyl)sulfamoyl]-N-methylethanamine
CID 146040289
N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 165493951
6-(benzimidazol-1-yl)hexane-1-sulfonic acid
CID 18415223
1-(2-phenylethyl)benzimidazole;hydrochloride
CID 54604941
4-[3-(benzimidazol-1-yl)propylamino]-3-nitrobenzonitrile
CID 16562510
1-[2-[2-(benzimidazol-1-yl)ethoxy]ethyl]benzimidazole
CID 5190432
N-[3-(benzimidazol-1-yl)propyl]-4-methyl-2-nitroaniline
CID 133413692
N-[3-[bis[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]amino]propyl]-4-nitro-N-[3-(2-oxo-3-phenylmethoxy-1-pyridinyl)propyl]benzenesulfonamide
CID 52921506

Frequently Asked Questions

What is the IUPAC name of N,N-bis[2-(benzimidazol-1-yl)ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N,N-bis[2-(benzimidazol-1-yl)ethyl]-4-nitrobenzenesulfonamide (CID 102220628) is N,N-bis[2-(benzimidazol-1-yl)ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-bis[2-(benzimidazol-1-yl)ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N,N-bis[2-(benzimidazol-1-yl)ethyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N(CCn2cnc3ccccc32)CCn2cnc3ccccc32)cc1.
What is the InChIKey of N,N-bis[2-(benzimidazol-1-yl)ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is RAYCNWWXYGEXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4S/c31-30(32)19-9-11-20(12-10-19)35(33,34)29(15-13-27-17-25-21-5-1-3-7-23(21)27)16-14-28-18-26-22-6-2-4-8-24(22)28/h1-12,17-18H,13-16H2.
What are the key properties of N,N-bis[2-(benzimidazol-1-yl)ethyl]-4-nitrobenzenesulfonamide?
N,N-bis[2-(benzimidazol-1-yl)ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 490.55 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[2-(benzimidazol-1-yl)ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 102220628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).