6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole

C11H12N4O4S — CID 71636026

IUPAC6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(S(=O)(=O)C3CCNC3)[nH]c2c1
InChIInChI=1S/C11H12N4O4S/c16-15(17)7-1-2-9-10(5-7)14-11(13-9)20(18,19)8-3-4-12-6-8/h1-2,5,8,12H,3-4,6H2,(H,13,14)
InChIKeyRWPDKGAWBLAGNI-UHFFFAOYSA-N
MW296.31 g/mol
LogP0.61
Rot. Bonds3

About 6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole

6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole (PubChem CID 71636026) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole.

Molecular Properties

Compound Name6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole
PubChem CID71636026
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc2nc(S(=O)(=O)C3CCNC3)[nH]c2c1
InChIInChI=1S/C11H12N4O4S/c16-15(17)7-1-2-9-10(5-7)14-11(13-9)20(18,19)8-3-4-12-6-8/h1-2,5,8,12H,3-4,6H2,(H,13,14)
InChIKeyRWPDKGAWBLAGNI-UHFFFAOYSA-N
XLogP0.61
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.61
H-Bond Donors ≤ 52
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

6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride
CID 71636023
tert-butyl (3R)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfonyl]pyrrolidine-1-carboxylate
CID 71629580
6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine
CID 71635836
6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole
CID 97177995
2-(4-methylpiperidin-3-yl)oxy-6-nitro-1H-benzimidazole
CID 102954476
2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole
CID 57176725
N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164612
6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride
CID 71636053
N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164472
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
5-nitro-2-pyrrolidin-3-yloxy-1,3-benzoxazole;hydrochloride
CID 71635922
5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
CID 71635895

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole?
The IUPAC name of 6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole (CID 71636026) is 6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole.
What is the SMILES notation for 6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole?
The canonical SMILES for 6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole is O=[N+]([O-])c1ccc2nc(S(=O)(=O)C3CCNC3)[nH]c2c1.
What is the InChIKey of 6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole?
The InChIKey is RWPDKGAWBLAGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c16-15(17)7-1-2-9-10(5-7)14-11(13-9)20(18,19)8-3-4-12-6-8/h1-2,5,8,12H,3-4,6H2,(H,13,14).
What are the key properties of 6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole?
6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole has a molecular weight of 296.31 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-pyrrolidin-3-ylsulfonyl-1H-benzimidazole is sourced from PubChem (CID 71636026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).