1-(2-nitrophenyl)sulfonyl-2-(2-phenylethyl)benzimidazole

C21H17N3O4S — CID 141108102

IUPAC1-(2-nitrophenyl)sulfonyl-2-(2-phenylethyl)benzimidazole
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)n1c(CCc2ccccc2)nc2ccccc21
InChIInChI=1S/C21H17N3O4S/c25-24(26)19-12-6-7-13-20(19)29(27,28)23-18-11-5-4-10-17(18)22-21(23)15-14-16-8-2-1-3-9-16/h1-13H,14-15H2
InChIKeyKZCANBLYUPBISU-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.97
Rot. Bonds6

About 1-(2-nitrophenyl)sulfonyl-2-(2-phenylethyl)benzimidazole

1-(2-nitrophenyl)sulfonyl-2-(2-phenylethyl)benzimidazole (PubChem CID 141108102) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-(2-nitrophenyl)sulfonyl-2-(2-phenylethyl)benzimidazole.

Molecular Properties

Compound Name1-(2-nitrophenyl)sulfonyl-2-(2-phenylethyl)benzimidazole
PubChem CID141108102
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name1-(2-nitrophenyl)sulfonyl-2-(2-phenylethyl)benzimidazole
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)n1c(CCc2ccccc2)nc2ccccc21
InChIInChI=1S/C21H17N3O4S/c25-24(26)19-12-6-7-13-20(19)29(27,28)23-18-11-5-4-10-17(18)22-21(23)15-14-16-8-2-1-3-9-16/h1-13H,14-15H2
InChIKeyKZCANBLYUPBISU-UHFFFAOYSA-N
XLogP3.97
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.97
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

5,6-dichloro-2-[2-(1,3-dihydroisoindol-2-yl)ethyl]-1-(2-nitrophenyl)sulfonylbenzimidazole
CID 141108207
2-benzyl-1-(4-chlorophenyl)sulfonylbenzimidazole
CID 610174
4-(2-benzylbenzimidazol-1-yl)sulfonylaniline
CID 23822189
2-but-3-enyl-1-(2-methylphenyl)sulfonylbenzimidazole
CID 70347333
1-[(4-chlorophenyl)methyl]-2-(2-phenylethyl)benzimidazole
CID 18878939
4-(2-benzylbenzimidazol-1-yl)sulfonyl-N,N-dimethylnaphthalen-1-amine
CID 71476451
2-ethyl-N-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]benzenesulfonamide
CID 53063363
1-(4-fluorophenyl)sulfonyl-2-(2-pyridin-2-ylethyl)benzimidazole
CID 2754453
2-[2-[1-(benzenesulfonyl)benzimidazol-2-yl]ethyl]isoindole-1,3-dione
CID 11846350
1-[(4-tert-butylphenyl)methyl]-2-(2-phenylethyl)benzimidazole
CID 18878938
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
2-(2-phenylethyl)-1-propylbenzimidazole
CID 969694

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)sulfonyl-2-(2-phenylethyl)benzimidazole?
The IUPAC name of 1-(2-nitrophenyl)sulfonyl-2-(2-phenylethyl)benzimidazole (CID 141108102) is 1-(2-nitrophenyl)sulfonyl-2-(2-phenylethyl)benzimidazole.
What is the SMILES notation for 1-(2-nitrophenyl)sulfonyl-2-(2-phenylethyl)benzimidazole?
The canonical SMILES for 1-(2-nitrophenyl)sulfonyl-2-(2-phenylethyl)benzimidazole is O=[N+]([O-])c1ccccc1S(=O)(=O)n1c(CCc2ccccc2)nc2ccccc21.
What is the InChIKey of 1-(2-nitrophenyl)sulfonyl-2-(2-phenylethyl)benzimidazole?
The InChIKey is KZCANBLYUPBISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c25-24(26)19-12-6-7-13-20(19)29(27,28)23-18-11-5-4-10-17(18)22-21(23)15-14-16-8-2-1-3-9-16/h1-13H,14-15H2.
What are the key properties of 1-(2-nitrophenyl)sulfonyl-2-(2-phenylethyl)benzimidazole?
1-(2-nitrophenyl)sulfonyl-2-(2-phenylethyl)benzimidazole has a molecular weight of 407.45 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)sulfonyl-2-(2-phenylethyl)benzimidazole is sourced from PubChem (CID 141108102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).