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

C14H20N5O4S+ — CID 7909494

IUPAC1-methyl-2-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]-5-nitrobenzimidazole
SMILESCn1c(C[NH+]2CCN(S(C)(=O)=O)CC2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H19N5O4S/c1-16-13-4-3-11(19(20)21)9-12(13)15-14(16)10-17-5-7-18(8-6-17)24(2,22)23/h3-4,9H,5-8,10H2,1-2H3/p+1
InChIKeyMZLUODMFRLHJEC-UHFFFAOYSA-O
MW354.41 g/mol
LogP-0.86
Rot. Bonds4

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

1-methyl-2-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]-5-nitrobenzimidazole (PubChem CID 7909494) has the molecular formula C14H20N5O4S+ and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-methyl-2-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]-5-nitrobenzimidazole.

Molecular Properties

Compound Name1-methyl-2-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]-5-nitrobenzimidazole
PubChem CID7909494
Molecular FormulaC14H20N5O4S+
Molecular Weight354.41 g/mol
Exact Mass354.12
IUPAC Name1-methyl-2-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]-5-nitrobenzimidazole
SMILESCn1c(C[NH+]2CCN(S(C)(=O)=O)CC2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H19N5O4S/c1-16-13-4-3-11(19(20)21)9-12(13)15-14(16)10-17-5-7-18(8-6-17)24(2,22)23/h3-4,9H,5-8,10H2,1-2H3/p+1
InChIKeyMZLUODMFRLHJEC-UHFFFAOYSA-O
XLogP-0.86
TPSA102.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 5-0.86
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

2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-1-methyl-5-nitrobenzimidazole
CID 7909495
N-[2-(1-methyl-5-nitrobenzimidazol-2-yl)ethyl]acetamide
CID 1248032
N-[1-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)benzimidazol-5-yl]-2-(4-nitrophenoxy)acetamide
CID 7008738
1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
CID 138618315
ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate
CID 24761617
1-[(4-methylsulfonylpiperazin-1-yl)methyl]-5-nitroindazole
CID 35956497
4-[(1-methyl-5-nitrobenzimidazol-2-yl)methylamino]benzonitrile
CID 11034153
(1R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)ethanol
CID 676758
N-[(1,5-dimethylbenzimidazol-2-yl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 133480247
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
1-[(4-nitrophenyl)methyl]-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium
CID 8748116
N,N-diethyl-2-[2-(2-morpholin-4-ium-4-ylethyl)-5-nitrobenzimidazol-1-yl]ethanamine chloride
CID 29791

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]-5-nitrobenzimidazole?
The IUPAC name of 1-methyl-2-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]-5-nitrobenzimidazole (CID 7909494) is 1-methyl-2-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]-5-nitrobenzimidazole.
What is the SMILES notation for 1-methyl-2-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]-5-nitrobenzimidazole?
The canonical SMILES for 1-methyl-2-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]-5-nitrobenzimidazole is Cn1c(C[NH+]2CCN(S(C)(=O)=O)CC2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-methyl-2-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]-5-nitrobenzimidazole?
The InChIKey is MZLUODMFRLHJEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N5O4S/c1-16-13-4-3-11(19(20)21)9-12(13)15-14(16)10-17-5-7-18(8-6-17)24(2,22)23/h3-4,9H,5-8,10H2,1-2H3/p+1.
What are the key properties of 1-methyl-2-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]-5-nitrobenzimidazole?
1-methyl-2-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]-5-nitrobenzimidazole has a molecular weight of 354.41 g/mol, XLogP of -0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(4-methylsulfonylpiperazin-1-ium-1-yl)methyl]-5-nitrobenzimidazole is sourced from PubChem (CID 7909494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).