2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-1-methyl-5-nitrobenzimidazole

C19H22N5O4S+ — CID 7909495

IUPAC2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-1-methyl-5-nitrobenzimidazole
SMILESCn1c(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H21N5O4S/c1-21-18-8-7-15(24(25)26)13-17(18)20-19(21)14-22-9-11-23(12-10-22)29(27,28)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyQMNCZMCFJUKLNK-UHFFFAOYSA-O
MW416.48 g/mol
LogP0.57
Rot. Bonds5

About 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-1-methyl-5-nitrobenzimidazole

2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-1-methyl-5-nitrobenzimidazole (PubChem CID 7909495) has the molecular formula C19H22N5O4S+ and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-1-methyl-5-nitrobenzimidazole.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-1-methyl-5-nitrobenzimidazole
PubChem CID7909495
Molecular FormulaC19H22N5O4S+
Molecular Weight416.48 g/mol
Exact Mass416.14
IUPAC Name2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-1-methyl-5-nitrobenzimidazole
SMILESCn1c(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C19H21N5O4S/c1-21-18-8-7-15(24(25)26)13-17(18)20-19(21)14-22-9-11-23(12-10-22)29(27,28)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyQMNCZMCFJUKLNK-UHFFFAOYSA-O
XLogP0.57
TPSA102.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 50.57
H-Bond Donors ≤ 51
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

1-methyl-2-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]-5-nitrobenzimidazole
CID 7909494
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2655611
1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7336674
N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133480247
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
CID 4743473
N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide
CID 1248032
1-(3-nitrophenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 8744944
2-hydroxy-2-oxoacetate;1-(4-nitrophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazin-4-ium
CID 44661394
N-[1-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide
CID 7008738
1-(3-nitrophenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
CID 9036436
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-1-methyl-5-nitrobenzimidazole?
The IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-1-methyl-5-nitrobenzimidazole (CID 7909495) is 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-1-methyl-5-nitrobenzimidazole.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-1-methyl-5-nitrobenzimidazole?
The canonical SMILES for 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-1-methyl-5-nitrobenzimidazole is Cn1c(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-1-methyl-5-nitrobenzimidazole?
The InChIKey is QMNCZMCFJUKLNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N5O4S/c1-21-18-8-7-15(24(25)26)13-17(18)20-19(21)14-22-9-11-23(12-10-22)29(27,28)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3/p+1.
What are the key properties of 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-1-methyl-5-nitrobenzimidazole?
2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-1-methyl-5-nitrobenzimidazole has a molecular weight of 416.48 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-1-methyl-5-nitrobenzimidazole is sourced from PubChem (CID 7909495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).