potassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide

C22H18KN4O5S+ — CID 23717741

IUPACpotassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2n1Cc1ccc([N+](=O)[O-])cc1.[K+]
InChIInChI=1S/C22H18N4O5S.K/c1-15-23-20-12-9-17(22(27)24-32(30,31)19-5-3-2-4-6-19)13-21(20)25(15)14-16-7-10-18(11-8-16)26(28)29;/h2-13H,14H2,1H3,(H,24,27);/q;+1
InChIKeyTXGCOUBZEMOBRN-UHFFFAOYSA-N
MW489.57 g/mol
LogP0.42
Rot. Bonds6

About potassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide

potassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 23717741) has the molecular formula C22H18KN4O5S+ and a molecular weight of 489.57 g/mol. Its IUPAC name is potassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Namepotassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide
PubChem CID23717741
Molecular FormulaC22H18KN4O5S+
Molecular Weight489.57 g/mol
Exact Mass489.06
IUPAC Namepotassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2n1Cc1ccc([N+](=O)[O-])cc1.[K+]
InChIInChI=1S/C22H18N4O5S.K/c1-15-23-20-12-9-17(22(27)24-32(30,31)19-5-3-2-4-6-19)13-21(20)25(15)14-16-7-10-18(11-8-16)26(28)29;/h2-13H,14H2,1H3,(H,24,27);/q;+1
InChIKeyTXGCOUBZEMOBRN-UHFFFAOYSA-N
XLogP0.42
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

potassium;N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide;hydride
CID 173201492
sodium N-(4-tert-butylphenyl)sulfonyl-3-[(2-chlorophenyl)methyl]-2-methylbenzimidazole-5-carboxamide
CID 18680953
3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 54153744
N-(benzenesulfonyl)-3-[(2-chloro-4-nitrophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388457
N-(benzenesulfonyl)-3-[3-[(2-chlorophenyl)methyl]-2-methylbenzimidazol-5-yl]propanamide
CID 18681167
3-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 18467579
3-[(2,4-dichlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467551
3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467524
3-[(2-chloro-4-propoxyphenyl)methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 22508787
N-(benzenesulfonyl)-4-[(2-butylbenzimidazol-1-yl)methyl]benzamide
CID 19806374
ethyl 3-benzyl-2-methylbenzimidazole-5-carboxylate
CID 18681119
2-methyl-3-(naphthalen-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 18681123

Frequently Asked Questions

What is the IUPAC name of potassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of potassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide (CID 23717741) is potassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for potassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for potassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide is Cc1nc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2n1Cc1ccc([N+](=O)[O-])cc1.[K+].
What is the InChIKey of potassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is TXGCOUBZEMOBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S.K/c1-15-23-20-12-9-17(22(27)24-32(30,31)19-5-3-2-4-6-19)13-21(20)25(15)14-16-7-10-18(11-8-16)26(28)29;/h2-13H,14H2,1H3,(H,24,27);/q;+1.
What are the key properties of potassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide?
potassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 489.57 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-(benzenesulfonyl)-2-methyl-3-[(4-nitrophenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 23717741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).