N-(1-benzylbenzimidazol-5-yl)-4-nitrobenzenesulfonamide

C20H16N4O4S — CID 44567367

IUPACN-(1-benzylbenzimidazol-5-yl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc3c(c2)ncn3Cc2ccccc2)cc1
InChIInChI=1S/C20H16N4O4S/c25-24(26)17-7-9-18(10-8-17)29(27,28)22-16-6-11-20-19(12-16)21-14-23(20)13-15-4-2-1-3-5-15/h1-12,14,22H,13H2
InChIKeyAAOLZGDIONWLEW-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.79
Rot. Bonds6

About N-(1-benzylbenzimidazol-5-yl)-4-nitrobenzenesulfonamide

N-(1-benzylbenzimidazol-5-yl)-4-nitrobenzenesulfonamide (PubChem CID 44567367) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is N-(1-benzylbenzimidazol-5-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-benzylbenzimidazol-5-yl)-4-nitrobenzenesulfonamide
PubChem CID44567367
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC NameN-(1-benzylbenzimidazol-5-yl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc3c(c2)ncn3Cc2ccccc2)cc1
InChIInChI=1S/C20H16N4O4S/c25-24(26)17-7-9-18(10-8-17)29(27,28)22-16-6-11-20-19(12-16)21-14-23(20)13-15-4-2-1-3-5-15/h1-12,14,22H,13H2
InChIKeyAAOLZGDIONWLEW-UHFFFAOYSA-N
XLogP3.79
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylbenzimidazol-5-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(1-benzylbenzimidazol-5-yl)-4-nitrobenzenesulfonamide (CID 44567367) is N-(1-benzylbenzimidazol-5-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-benzylbenzimidazol-5-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-benzylbenzimidazol-5-yl)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc3c(c2)ncn3Cc2ccccc2)cc1.
What is the InChIKey of N-(1-benzylbenzimidazol-5-yl)-4-nitrobenzenesulfonamide?
The InChIKey is AAOLZGDIONWLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c25-24(26)17-7-9-18(10-8-17)29(27,28)22-16-6-11-20-19(12-16)21-14-23(20)13-15-4-2-1-3-5-15/h1-12,14,22H,13H2.
What are the key properties of N-(1-benzylbenzimidazol-5-yl)-4-nitrobenzenesulfonamide?
N-(1-benzylbenzimidazol-5-yl)-4-nitrobenzenesulfonamide has a molecular weight of 408.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylbenzimidazol-5-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 44567367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).