N-(1-ethyl-4-nitrobenzimidazol-5-yl)-4-methylbenzenesulfonamide

C16H16N4O4S — CID 3700946

IUPACN-(1-ethyl-4-nitrobenzimidazol-5-yl)-4-methylbenzenesulfonamide
SMILESCCn1cnc2c([N+](=O)[O-])c(NS(=O)(=O)c3ccc(C)cc3)ccc21
InChIInChI=1S/C16H16N4O4S/c1-3-19-10-17-15-14(19)9-8-13(16(15)20(21)22)18-25(23,24)12-6-4-11(2)5-7-12/h4-10,18H,3H2,1-2H3
InChIKeyPPCFIZXEZZPYAO-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.07
Rot. Bonds5

About N-(1-ethyl-4-nitrobenzimidazol-5-yl)-4-methylbenzenesulfonamide

N-(1-ethyl-4-nitrobenzimidazol-5-yl)-4-methylbenzenesulfonamide (PubChem CID 3700946) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is N-(1-ethyl-4-nitrobenzimidazol-5-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-ethyl-4-nitrobenzimidazol-5-yl)-4-methylbenzenesulfonamide
PubChem CID3700946
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC NameN-(1-ethyl-4-nitrobenzimidazol-5-yl)-4-methylbenzenesulfonamide
SMILESCCn1cnc2c([N+](=O)[O-])c(NS(=O)(=O)c3ccc(C)cc3)ccc21
InChIInChI=1S/C16H16N4O4S/c1-3-19-10-17-15-14(19)9-8-13(16(15)20(21)22)18-25(23,24)12-6-4-11(2)5-7-12/h4-10,18H,3H2,1-2H3
InChIKeyPPCFIZXEZZPYAO-UHFFFAOYSA-N
XLogP3.07
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.07
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

N-(1-benzyl-1H-benzo[d]imidazol-5-yl)-2,4,6-trimethylbenzenesulfonamide
CID 44567335
4-(5-Benzenesulfonylamino-1-methyl-1H-benzoimidazol-2-ylmethyl)-benzamidine
CID 446805
5-nitro-1-(2-phenylethyl)-1H-benzimidazole
CID 1251032
1-(Toluene-4-sulfonyl)-1H-benzoimidazole
CID 746711
2-Ethyl-7-nitro-1-propyl-1H-benzo[d]imidazole-5-sulfonamide
CID 118988925
N-(1-benzyl-1H-benzo[d]imidazol-5-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 44567354
4-methyl-N-(2-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenyl)benzenesulfonamide
CID 1147318
N-(2-benzyl-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-8-yl)benzenesulfonamide
CID 2039682
4-methyl-N-[2-(phenylmethyl)-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]benzenesulfonamide
CID 2211754
1-methyl-2-(4-tosylpiperazin-1-yl)-1H-benzo[d]imidazole
CID 16812383
1-(4-Methyl-3-nitrophenyl)sulfonylbenzimidazole
CID 921187
1H-Benzimidazol-5-amine, 4,6-dinitro-N-(phenylmethyl)-
CID 4689674

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-4-nitrobenzimidazol-5-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1-ethyl-4-nitrobenzimidazol-5-yl)-4-methylbenzenesulfonamide (CID 3700946) is N-(1-ethyl-4-nitrobenzimidazol-5-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-ethyl-4-nitrobenzimidazol-5-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1-ethyl-4-nitrobenzimidazol-5-yl)-4-methylbenzenesulfonamide is CCn1cnc2c([N+](=O)[O-])c(NS(=O)(=O)c3ccc(C)cc3)ccc21.
What is the InChIKey of N-(1-ethyl-4-nitrobenzimidazol-5-yl)-4-methylbenzenesulfonamide?
The InChIKey is PPCFIZXEZZPYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-3-19-10-17-15-14(19)9-8-13(16(15)20(21)22)18-25(23,24)12-6-4-11(2)5-7-12/h4-10,18H,3H2,1-2H3.
What are the key properties of N-(1-ethyl-4-nitrobenzimidazol-5-yl)-4-methylbenzenesulfonamide?
N-(1-ethyl-4-nitrobenzimidazol-5-yl)-4-methylbenzenesulfonamide has a molecular weight of 360.40 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-4-nitrobenzimidazol-5-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 3700946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).