N-[2-(1H-imidazol-5-yl)ethyl]-4-nitrobenzenesulfonamide

C11H12N4O4S — CID 4130488

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCc2cnc[nH]2)cc1
InChIInChI=1S/C11H12N4O4S/c16-15(17)10-1-3-11(4-2-10)20(18,19)14-6-5-9-7-12-8-13-9/h1-4,7-8,14H,5-6H2,(H,12,13)
InChIKeyFNIRDHWYILLETC-UHFFFAOYSA-N
MW296.31 g/mol
LogP0.84
Rot. Bonds6

About N-[2-(1H-imidazol-5-yl)ethyl]-4-nitrobenzenesulfonamide

N-[2-(1H-imidazol-5-yl)ethyl]-4-nitrobenzenesulfonamide (PubChem CID 4130488) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-4-nitrobenzenesulfonamide
PubChem CID4130488
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCc2cnc[nH]2)cc1
InChIInChI=1S/C11H12N4O4S/c16-15(17)10-1-3-11(4-2-10)20(18,19)14-6-5-9-7-12-8-13-9/h1-4,7-8,14H,5-6H2,(H,12,13)
InChIKeyFNIRDHWYILLETC-UHFFFAOYSA-N
XLogP0.84
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(1H-imidazol-5-yl)ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-4-nitrobenzenesulfonamide (CID 4130488) is N-[2-(1H-imidazol-5-yl)ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCCc2cnc[nH]2)cc1.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is FNIRDHWYILLETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c16-15(17)10-1-3-11(4-2-10)20(18,19)14-6-5-9-7-12-8-13-9/h1-4,7-8,14H,5-6H2,(H,12,13).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-4-nitrobenzenesulfonamide?
N-[2-(1H-imidazol-5-yl)ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 296.31 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 4130488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).