2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole

C14H11N3O4S — CID 57176725

IUPAC2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole
SMILESCc1ccc(S(=O)(=O)c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C14H11N3O4S/c1-9-2-5-11(6-3-9)22(20,21)14-15-12-7-4-10(17(18)19)8-13(12)16-14/h2-8H,1H3,(H,15,16)
InChIKeyHEDQPWKCMHYYMS-UHFFFAOYSA-N
MW317.33 g/mol
LogP2.61
Rot. Bonds3

About 2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole

2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole (PubChem CID 57176725) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole
PubChem CID57176725
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole
SMILESCc1ccc(S(=O)(=O)c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C14H11N3O4S/c1-9-2-5-11(6-3-9)22(20,21)14-15-12-7-4-10(17(18)19)8-13(12)16-14/h2-8H,1H3,(H,15,16)
InChIKeyHEDQPWKCMHYYMS-UHFFFAOYSA-N
XLogP2.61
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
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

ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
2-chloro-6-nitro-1H-benzimidazole;ethane
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6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole
CID 71636026
N-[(Z)-[(2S)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 136843273
N-[(E)-[(2R)-2-hydroxy-1-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-(4-nitrophenyl)ethylidene]amino]-4-methylbenzenesulfonamide
CID 136916573
2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686918
6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride
CID 71636023
2-(iodomethyl)-6-nitro-1H-benzimidazole
CID 119085279
(6-nitro-1H-benzimidazol-2-yl)methanamine
CID 30159791
CID 145237934
CID 145237934
N-(4-tert-butylphenyl)-6-nitro-1H-benzimidazol-2-amine
CID 70691011
2,3-bis(4-methylphenyl)-6-nitroquinoxaline
CID 2970023

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole (CID 57176725) is 2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole is Cc1ccc(S(=O)(=O)c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole?
The InChIKey is HEDQPWKCMHYYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c1-9-2-5-11(6-3-9)22(20,21)14-15-12-7-4-10(17(18)19)8-13(12)16-14/h2-8H,1H3,(H,15,16).
What are the key properties of 2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole?
2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole has a molecular weight of 317.33 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole is sourced from PubChem (CID 57176725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).