4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide

C13H11N3O3S — CID 60844403

IUPAC4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc(C#CCO)cc1
InChIInChI=1S/C13H11N3O3S/c17-10-1-3-11-4-6-12(7-5-11)20(18,19)16-13-14-8-2-9-15-13/h2,4-9,17H,10H2,(H,14,15,16)
InChIKeyFKRGKQRMJFPQJN-UHFFFAOYSA-N
MW289.32 g/mol
LogP0.62
Rot. Bonds3

About 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide

4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 60844403) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID60844403
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc(C#CCO)cc1
InChIInChI=1S/C13H11N3O3S/c17-10-1-3-11-4-6-12(7-5-11)20(18,19)16-13-14-8-2-9-15-13/h2,4-9,17H,10H2,(H,14,15,16)
InChIKeyFKRGKQRMJFPQJN-UHFFFAOYSA-N
XLogP0.62
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844825
4-(3-hydroxyprop-1-ynyl)-N-pyridazin-3-ylbenzenesulfonamide
CID 116787673
4-(3-hydroxyprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 60823787
4-(3-hydroxyprop-1-ynyl)-N-(4-methyl-3-pyridinyl)benzenesulfonamide
CID 63328163
N-(3-fluoro-4-pyridinyl)-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 107595353
4-chloro-N-pyrimidin-2-ylbenzenesulfonamide
CID 935725
4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 669150
silver 4-amino-N-pyrimidin-2-ylbenzenesulfonamide
CID 6711387
bis(4-amino-N-pyrimidin-2-ylbenzenesulfonamide) dichloride
CID 18407969
4-(3-hydroxyprop-1-ynyl)-N-propylbenzenesulfonamide
CID 60824098
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844745
4-tert-butyl-N-pyrimidin-2-ylbenzenesulfonamide
CID 19683562

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide (CID 60844403) is 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide is O=S(=O)(Nc1ncccn1)c1ccc(C#CCO)cc1.
What is the InChIKey of 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is FKRGKQRMJFPQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c17-10-1-3-11-4-6-12(7-5-11)20(18,19)16-13-14-8-2-9-15-13/h2,4-9,17H,10H2,(H,14,15,16).
What are the key properties of 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide?
4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 289.32 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 60844403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).