2-(4-methylsulfonylphenyl)-3-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridine

C21H15N5O4S — CID 171933645

IUPAC2-(4-methylsulfonylphenyl)-3-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridine
SMILESCS(=O)(=O)c1ccc(-c2nc3ccccn3c2-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C21H15N5O4S/c1-31(29,30)15-8-5-13(6-9-15)19-20(25-11-3-2-4-18(25)24-19)21-22-16-10-7-14(26(27)28)12-17(16)23-21/h2-12H,1H3,(H,22,23)
InChIKeyBSGVCFZFAOSOED-UHFFFAOYSA-N
MW433.45 g/mol
LogP3.86
Rot. Bonds4

About 2-(4-methylsulfonylphenyl)-3-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridine

2-(4-methylsulfonylphenyl)-3-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridine (PubChem CID 171933645) has the molecular formula C21H15N5O4S and a molecular weight of 433.45 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-3-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-3-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridine
PubChem CID171933645
Molecular FormulaC21H15N5O4S
Molecular Weight433.45 g/mol
Exact Mass433.08
IUPAC Name2-(4-methylsulfonylphenyl)-3-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridine
SMILESCS(=O)(=O)c1ccc(-c2nc3ccccn3c2-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C21H15N5O4S/c1-31(29,30)15-8-5-13(6-9-15)19-20(25-11-3-2-4-18(25)24-19)21-22-16-10-7-14(26(27)28)12-17(16)23-21/h2-12H,1H3,(H,22,23)
InChIKeyBSGVCFZFAOSOED-UHFFFAOYSA-N
XLogP3.86
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-(4-methylsulfonylphenyl)-2-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 70024217
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2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
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2-(4-methylsulfonylphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 122222300
3-chloro-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-3-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridine?
The IUPAC name of 2-(4-methylsulfonylphenyl)-3-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridine (CID 171933645) is 2-(4-methylsulfonylphenyl)-3-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-3-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridine?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-3-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridine is CS(=O)(=O)c1ccc(-c2nc3ccccn3c2-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-3-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridine?
The InChIKey is BSGVCFZFAOSOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O4S/c1-31(29,30)15-8-5-13(6-9-15)19-20(25-11-3-2-4-18(25)24-19)21-22-16-10-7-14(26(27)28)12-17(16)23-21/h2-12H,1H3,(H,22,23).
What are the key properties of 2-(4-methylsulfonylphenyl)-3-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridine?
2-(4-methylsulfonylphenyl)-3-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridine has a molecular weight of 433.45 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-3-(6-nitro-1H-benzimidazol-2-yl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 171933645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).