4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide

C12H15N5O4S — CID 4845779

IUPAC4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCCCn2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O4S/c13-22(20,21)10-2-3-11(12(8-10)17(18)19)15-4-1-6-16-7-5-14-9-16/h2-3,5,7-9,15H,1,4,6H2,(H2,13,20,21)
InChIKeyVFGFLUVHYXJUBY-UHFFFAOYSA-N
MW325.35 g/mol
LogP0.94
Rot. Bonds7

About 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide

4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide (PubChem CID 4845779) has the molecular formula C12H15N5O4S and a molecular weight of 325.35 g/mol. Its IUPAC name is 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide
PubChem CID4845779
Molecular FormulaC12H15N5O4S
Molecular Weight325.35 g/mol
Exact Mass325.08
IUPAC Name4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(NCCCn2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N5O4S/c13-22(20,21)10-2-3-11(12(8-10)17(18)19)15-4-1-6-16-7-5-14-9-16/h2-3,5,7-9,15H,1,4,6H2,(H2,13,20,21)
InChIKeyVFGFLUVHYXJUBY-UHFFFAOYSA-N
XLogP0.94
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide (CID 4845779) is 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(NCCCn2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide?
The InChIKey is VFGFLUVHYXJUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4S/c13-22(20,21)10-2-3-11(12(8-10)17(18)19)15-4-1-6-16-7-5-14-9-16/h2-3,5,7-9,15H,1,4,6H2,(H2,13,20,21).
What are the key properties of 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide?
4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide has a molecular weight of 325.35 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4845779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).