N-[2-(1-ethyl-5-nitrobenzimidazol-2-yl)phenyl]-4-methylbenzenesulfonamide

C22H20N4O4S — CID 91823769

IUPACN-[2-(1-ethyl-5-nitrobenzimidazol-2-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCCn1c(-c2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H20N4O4S/c1-3-25-21-13-10-16(26(27)28)14-20(21)23-22(25)18-6-4-5-7-19(18)24-31(29,30)17-11-8-15(2)9-12-17/h4-14,24H,3H2,1-2H3
InChIKeyMETDGCANNTXNKA-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.74
Rot. Bonds6

About N-[2-(1-ethyl-5-nitrobenzimidazol-2-yl)phenyl]-4-methylbenzenesulfonamide

N-[2-(1-ethyl-5-nitrobenzimidazol-2-yl)phenyl]-4-methylbenzenesulfonamide (PubChem CID 91823769) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[2-(1-ethyl-5-nitrobenzimidazol-2-yl)phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-ethyl-5-nitrobenzimidazol-2-yl)phenyl]-4-methylbenzenesulfonamide
PubChem CID91823769
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC NameN-[2-(1-ethyl-5-nitrobenzimidazol-2-yl)phenyl]-4-methylbenzenesulfonamide
SMILESCCn1c(-c2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H20N4O4S/c1-3-25-21-13-10-16(26(27)28)14-20(21)23-22(25)18-6-4-5-7-19(18)24-31(29,30)17-11-8-15(2)9-12-17/h4-14,24H,3H2,1-2H3
InChIKeyMETDGCANNTXNKA-UHFFFAOYSA-N
XLogP4.74
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.74
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'}

Analyze N-[2-(1-ethyl-5-nitrobenzimidazol-2-yl)phenyl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-ethyl-5-nitrobenzimidazol-2-yl)phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1-ethyl-5-nitrobenzimidazol-2-yl)phenyl]-4-methylbenzenesulfonamide (CID 91823769) is N-[2-(1-ethyl-5-nitrobenzimidazol-2-yl)phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1-ethyl-5-nitrobenzimidazol-2-yl)phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1-ethyl-5-nitrobenzimidazol-2-yl)phenyl]-4-methylbenzenesulfonamide is CCn1c(-c2ccccc2NS(=O)(=O)c2ccc(C)cc2)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-[2-(1-ethyl-5-nitrobenzimidazol-2-yl)phenyl]-4-methylbenzenesulfonamide?
The InChIKey is METDGCANNTXNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-3-25-21-13-10-16(26(27)28)14-20(21)23-22(25)18-6-4-5-7-19(18)24-31(29,30)17-11-8-15(2)9-12-17/h4-14,24H,3H2,1-2H3.
What are the key properties of N-[2-(1-ethyl-5-nitrobenzimidazol-2-yl)phenyl]-4-methylbenzenesulfonamide?
N-[2-(1-ethyl-5-nitrobenzimidazol-2-yl)phenyl]-4-methylbenzenesulfonamide has a molecular weight of 436.49 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-ethyl-5-nitrobenzimidazol-2-yl)phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 91823769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).