N-(3-imidazol-1-ylpropyl)-3-nitrobenzenesulfonamide

C12H14N4O4S — CID 2952423

IUPACN-(3-imidazol-1-ylpropyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCCn2ccnc2)c1
InChIInChI=1S/C12H14N4O4S/c17-16(18)11-3-1-4-12(9-11)21(19,20)14-5-2-7-15-8-6-13-10-15/h1,3-4,6,8-10,14H,2,5,7H2
InChIKeyNXOBUSQGOUDDAI-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.16
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-3-nitrobenzenesulfonamide

N-(3-imidazol-1-ylpropyl)-3-nitrobenzenesulfonamide (PubChem CID 2952423) has the molecular formula C12H14N4O4S and a molecular weight of 310.33 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3-nitrobenzenesulfonamide
PubChem CID2952423
Molecular FormulaC12H14N4O4S
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC NameN-(3-imidazol-1-ylpropyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCCCn2ccnc2)c1
InChIInChI=1S/C12H14N4O4S/c17-16(18)11-3-1-4-12(9-11)21(19,20)14-5-2-7-15-8-6-13-10-15/h1,3-4,6,8-10,14H,2,5,7H2
InChIKeyNXOBUSQGOUDDAI-UHFFFAOYSA-N
XLogP1.16
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(3-imidazol-1-ylpropyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-nitrobenzenesulfonamide (CID 2952423) is N-(3-imidazol-1-ylpropyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCCCn2ccnc2)c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-nitrobenzenesulfonamide?
The InChIKey is NXOBUSQGOUDDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c17-16(18)11-3-1-4-12(9-11)21(19,20)14-5-2-7-15-8-6-13-10-15/h1,3-4,6,8-10,14H,2,5,7H2.
What are the key properties of N-(3-imidazol-1-ylpropyl)-3-nitrobenzenesulfonamide?
N-(3-imidazol-1-ylpropyl)-3-nitrobenzenesulfonamide has a molecular weight of 310.33 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2952423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).