5-amino-2-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide

C12H14ClFN4O2S — CID 61112472

IUPAC5-amino-2-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCCn2ccnc2)c(Cl)cc1F
InChIInChI=1S/C12H14ClFN4O2S/c13-9-6-10(14)11(15)7-12(9)21(19,20)17-2-1-4-18-5-3-16-8-18/h3,5-8,17H,1-2,4,15H2
InChIKeyXHPMZBIFVTYYFV-UHFFFAOYSA-N
MW332.79 g/mol
LogP1.63
Rot. Bonds6

About 5-amino-2-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide

5-amino-2-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide (PubChem CID 61112472) has the molecular formula C12H14ClFN4O2S and a molecular weight of 332.79 g/mol. Its IUPAC name is 5-amino-2-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
PubChem CID61112472
Molecular FormulaC12H14ClFN4O2S
Molecular Weight332.79 g/mol
Exact Mass332.05
IUPAC Name5-amino-2-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCCCn2ccnc2)c(Cl)cc1F
InChIInChI=1S/C12H14ClFN4O2S/c13-9-6-10(14)11(15)7-12(9)21(19,20)17-2-1-4-18-5-3-16-8-18/h3,5-8,17H,1-2,4,15H2
InChIKeyXHPMZBIFVTYYFV-UHFFFAOYSA-N
XLogP1.63
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 5-amino-2-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide (CID 61112472) is 5-amino-2-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide is Nc1cc(S(=O)(=O)NCCCn2ccnc2)c(Cl)cc1F.
What is the InChIKey of 5-amino-2-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
The InChIKey is XHPMZBIFVTYYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4O2S/c13-9-6-10(14)11(15)7-12(9)21(19,20)17-2-1-4-18-5-3-16-8-18/h3,5-8,17H,1-2,4,15H2.
What are the key properties of 5-amino-2-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
5-amino-2-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide has a molecular weight of 332.79 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-4-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 61112472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).