6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride

C13H17ClN4O3S — CID 71636053

IUPAC6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2nc(S(=O)CC3CCCNC3)[nH]c2c1
InChIInChI=1S/C13H16N4O3S.ClH/c18-17(19)10-3-4-11-12(6-10)16-13(15-11)21(20)8-9-2-1-5-14-7-9;/h3-4,6,9,14H,1-2,5,7-8H2,(H,15,16);1H
InChIKeyXRTJKYRQXYNVPS-UHFFFAOYSA-N
MW344.82 g/mol
LogP2.00
Rot. Bonds4

About 6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride

6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride (PubChem CID 71636053) has the molecular formula C13H17ClN4O3S and a molecular weight of 344.82 g/mol. Its IUPAC name is 6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride.

Molecular Properties

Compound Name6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride
PubChem CID71636053
Molecular FormulaC13H17ClN4O3S
Molecular Weight344.82 g/mol
Exact Mass344.07
IUPAC Name6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2nc(S(=O)CC3CCCNC3)[nH]c2c1
InChIInChI=1S/C13H16N4O3S.ClH/c18-17(19)10-3-4-11-12(6-10)16-13(15-11)21(20)8-9-2-1-5-14-7-9;/h3-4,6,9,14H,1-2,5,7-8H2,(H,15,16);1H
InChIKeyXRTJKYRQXYNVPS-UHFFFAOYSA-N
XLogP2.00
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 52.00
H-Bond Donors ≤ 52
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

6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole
CID 97177995
6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline
CID 97178132
N-methyl-6-nitro-N-[[(3S)-piperidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164472
6-nitro-N-piperidin-3-yl-1H-benzimidazol-2-amine
CID 71635836
6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline;hydrochloride
CID 71636235
6-nitro-2-piperidin-3-ylsulfonyl-1H-benzimidazole;hydrochloride
CID 71636023
6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline
CID 71636236
2-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine
CID 65457696
5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178091
5-nitro-2-[(R)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178089
N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164612
5-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)-1,3-benzothiazole
CID 71636176

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride?
The IUPAC name of 6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride (CID 71636053) is 6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride.
What is the SMILES notation for 6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride?
The canonical SMILES for 6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride is Cl.O=[N+]([O-])c1ccc2nc(S(=O)CC3CCCNC3)[nH]c2c1.
What is the InChIKey of 6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride?
The InChIKey is XRTJKYRQXYNVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S.ClH/c18-17(19)10-3-4-11-12(6-10)16-13(15-11)21(20)8-9-2-1-5-14-7-9;/h3-4,6,9,14H,1-2,5,7-8H2,(H,15,16);1H.
What are the key properties of 6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride?
6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride has a molecular weight of 344.82 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride is sourced from PubChem (CID 71636053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).