1-(2-chloro-5-nitrophenyl)sulfonylbenzimidazole

C13H8ClN3O4S — CID 805589

IUPAC1-(2-chloro-5-nitrophenyl)sulfonylbenzimidazole
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)n2cnc3ccccc32)c1
InChIInChI=1S/C13H8ClN3O4S/c14-10-6-5-9(17(18)19)7-13(10)22(20,21)16-8-15-11-3-1-2-4-12(11)16/h1-8H
InChIKeyZHLXTMPMXWHJRT-UHFFFAOYSA-N
MW337.74 g/mol
LogP2.83
Rot. Bonds3

About 1-(2-chloro-5-nitrophenyl)sulfonylbenzimidazole

1-(2-chloro-5-nitrophenyl)sulfonylbenzimidazole (PubChem CID 805589) has the molecular formula C13H8ClN3O4S and a molecular weight of 337.74 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)sulfonylbenzimidazole.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)sulfonylbenzimidazole
PubChem CID805589
Molecular FormulaC13H8ClN3O4S
Molecular Weight337.74 g/mol
Exact Mass336.99
IUPAC Name1-(2-chloro-5-nitrophenyl)sulfonylbenzimidazole
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)n2cnc3ccccc32)c1
InChIInChI=1S/C13H8ClN3O4S/c14-10-6-5-9(17(18)19)7-13(10)22(20,21)16-8-15-11-3-1-2-4-12(11)16/h1-8H
InChIKeyZHLXTMPMXWHJRT-UHFFFAOYSA-N
XLogP2.83
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 52.83
H-Bond Donors ≤ 50
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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Related Compounds

1-(4-chlorobenzenesulfonyl)-1H-1,3-benzodiazole
CID 746713
1-((4-Chlorophenyl)sulfonyl)-1H-benzimidazol-2-amine
CID 1088439
1-((4-methyl-3-nitrophenyl)sulfonyl)-1H-benzo[d]imidazole
CID 921187
1-(Benzenesulfonyl)benzimidazole
CID 700150
1H-Benzimidazole, 1-[(4-nitrophenyl)sulfonyl]-
CID 711149
1-[(3-nitrophenyl)sulfonyl]-1H-benzimidazole
CID 805588
1-(2-Chloro-5-nitrophenyl)sulfonyl-2-methylbenzimidazole
CID 1122738
1-[(2-chloro-5-nitrophenyl)sulfonyl]-2-ethyl-4-methyl-1H-imidazole
CID 839482
1-(4-Chloro-3-methyl-benzenesulfonyl)-5-nitro-1H-benzoimidazole
CID 1115774
1-[(2-nitrophenyl)sulfonyl]-1H-benzimidazole
CID 711151
1-(2-Methyl-5-nitrophenyl)sulfonylbenzimidazole
CID 685083
1-((2,5-Dichlorophenyl)sulfonyl)-1H-benzimidazole
CID 684718

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonylbenzimidazole?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)sulfonylbenzimidazole (CID 805589) is 1-(2-chloro-5-nitrophenyl)sulfonylbenzimidazole.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)sulfonylbenzimidazole?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)sulfonylbenzimidazole is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)n2cnc3ccccc32)c1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)sulfonylbenzimidazole?
The InChIKey is ZHLXTMPMXWHJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O4S/c14-10-6-5-9(17(18)19)7-13(10)22(20,21)16-8-15-11-3-1-2-4-12(11)16/h1-8H.
What are the key properties of 1-(2-chloro-5-nitrophenyl)sulfonylbenzimidazole?
1-(2-chloro-5-nitrophenyl)sulfonylbenzimidazole has a molecular weight of 337.74 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)sulfonylbenzimidazole is sourced from PubChem (CID 805589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).