6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride

C12H15ClN4O4S — CID 71636023

IUPAC6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2nc(S(=O)(=O)C3CCCNC3)[nH]c2c1
InChIInChI=1S/C12H14N4O4S.ClH/c17-16(18)8-3-4-10-11(6-8)15-12(14-10)21(19,20)9-2-1-5-13-7-9;/h3-4,6,9,13H,1-2,5,7H2,(H,14,15);1H
InChIKeyDXYQJEPENBFUHB-UHFFFAOYSA-N
MW346.80 g/mol
LogP1.42
Rot. Bonds3

About 6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride

6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride (PubChem CID 71636023) has the molecular formula C12H15ClN4O4S and a molecular weight of 346.80 g/mol. Its IUPAC name is 6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride.

Molecular Properties

Compound Name6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride
PubChem CID71636023
Molecular FormulaC12H15ClN4O4S
Molecular Weight346.80 g/mol
Exact Mass346.05
IUPAC Name6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2nc(S(=O)(=O)C3CCCNC3)[nH]c2c1
InChIInChI=1S/C12H14N4O4S.ClH/c17-16(18)8-3-4-10-11(6-8)15-12(14-10)21(19,20)9-2-1-5-13-7-9;/h3-4,6,9,13H,1-2,5,7H2,(H,14,15);1H
InChIKeyDXYQJEPENBFUHB-UHFFFAOYSA-N
XLogP1.42
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.80
LogP ≤ 51.42
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-pyrrolidin-3-ylsulfonyl-1H-benzimidazole
CID 71636026
6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine
CID 71635836
6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride
CID 71636053
tert-butyl (3R)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfonyl]pyrrolidine-1-carboxylate
CID 71629580
N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164472
5-nitro-2-piperidin-3-yloxy-1,3-benzoxazole;hydrochloride
CID 71635920
2-(4-methylphenyl)sulfonyl-6-nitro-1H-benzimidazole
CID 57176725
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
N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164612
N-methyl-5-nitro-N-[(3R)-piperidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
CID 71640902
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride?
The IUPAC name of 6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride (CID 71636023) is 6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride.
What is the SMILES notation for 6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride?
The canonical SMILES for 6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride is Cl.O=[N+]([O-])c1ccc2nc(S(=O)(=O)C3CCCNC3)[nH]c2c1.
What is the InChIKey of 6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride?
The InChIKey is DXYQJEPENBFUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S.ClH/c17-16(18)8-3-4-10-11(6-8)15-12(14-10)21(19,20)9-2-1-5-13-7-9;/h3-4,6,9,13H,1-2,5,7H2,(H,14,15);1H.
What are the key properties of 6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride?
6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride has a molecular weight of 346.80 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride is sourced from PubChem (CID 71636023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).