1-(4-methyl-3-nitrophenyl)sulfonylbenzimidazole

C14H11N3O4S — CID 921187

IUPAC1-(4-methyl-3-nitrophenyl)sulfonylbenzimidazole
SMILESCc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O4S/c1-10-6-7-11(8-14(10)17(18)19)22(20,21)16-9-15-12-4-2-3-5-13(12)16/h2-9H,1H3
InChIKeyFUSPCTIPVUPKAW-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.49
Rot. Bonds3

About 1-(4-methyl-3-nitrophenyl)sulfonylbenzimidazole

1-(4-methyl-3-nitrophenyl)sulfonylbenzimidazole (PubChem CID 921187) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)sulfonylbenzimidazole.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)sulfonylbenzimidazole
PubChem CID921187
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name1-(4-methyl-3-nitrophenyl)sulfonylbenzimidazole
SMILESCc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O4S/c1-10-6-7-11(8-14(10)17(18)19)22(20,21)16-9-15-12-4-2-3-5-13(12)16/h2-9H,1H3
InChIKeyFUSPCTIPVUPKAW-UHFFFAOYSA-N
XLogP2.49
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.49
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-methylbenzenesulfonyl)-1H-1,3-benzodiazol-2-amine
CID 1088438
2-Methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 755364
BI6015
CID 3269393
1-(Mesitylsulfonyl)-1H-benzimidazole
CID 576712
1-(Toluene-4-sulfonyl)-1H-benzoimidazole
CID 746711
1-(4-Fluorophenyl)sulfonyl-5,6-dimethylbenzimidazole
CID 755179
1-Naphthalen-2-ylsulfonylbenzimidazole
CID 647417
4-(1-Methylbenzimidazol-2-yl)benzenesulfonamide
CID 67472718
1-(Benzenesulfonyl)benzimidazole
CID 700150
1H-Benzimidazole, 1-[(4-nitrophenyl)sulfonyl]-
CID 711149
1-(2,4-Dimethyl-benzenesulfonyl)-1H-benzoimidazole
CID 712653
1-[(3-nitrophenyl)sulfonyl]-1H-benzimidazole
CID 805588

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonylbenzimidazole?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)sulfonylbenzimidazole (CID 921187) is 1-(4-methyl-3-nitrophenyl)sulfonylbenzimidazole.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)sulfonylbenzimidazole?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)sulfonylbenzimidazole is Cc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)sulfonylbenzimidazole?
The InChIKey is FUSPCTIPVUPKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-10-6-7-11(8-14(10)17(18)19)22(20,21)16-9-15-12-4-2-3-5-13(12)16/h2-9H,1H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)sulfonylbenzimidazole?
1-(4-methyl-3-nitrophenyl)sulfonylbenzimidazole has a molecular weight of 317.33 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)sulfonylbenzimidazole is sourced from PubChem (CID 921187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).