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

C13H12N4O2S — CID 60844825

IUPAC4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C13H12N4O2S/c14-8-1-3-11-4-6-12(7-5-11)20(18,19)17-13-15-9-2-10-16-13/h2,4-7,9-10H,8,14H2,(H,15,16,17)
InChIKeySQZBMOIBXCMYEO-UHFFFAOYSA-N
MW288.33 g/mol
LogP0.59
Rot. Bonds3

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

4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 60844825) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID60844825
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
SMILESNCC#Cc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C13H12N4O2S/c14-8-1-3-11-4-6-12(7-5-11)20(18,19)17-13-15-9-2-10-16-13/h2,4-7,9-10H,8,14H2,(H,15,16,17)
InChIKeySQZBMOIBXCMYEO-UHFFFAOYSA-N
XLogP0.59
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 50.59
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-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844403
4-(3-aminoprop-1-ynyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 54926490
4-(3-aminoprop-1-ynyl)-N-(6-oxo-1H-pyridazin-3-yl)benzenesulfonamide
CID 116787704
silver 4-amino-N-pyrimidin-2-ylbenzenesulfonamide
CID 6711387
bis(4-amino-N-pyrimidin-2-ylbenzenesulfonamide) dichloride
CID 18407969
4-(3-aminoprop-1-ynyl)-N-cyclopentylbenzenesulfonamide
CID 60844096
4-(3-aminoprop-1-ynyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 65480976
4-(3-aminoprop-1-ynyl)-N-(1,2-oxazol-4-yl)benzenesulfonamide
CID 62913617
zinc;tris(ethane-1,2-diamine);bis([4-(pyrimidin-2-ylsulfamoyl)phenyl]azanide)
CID 10010263
4-chloro-N-pyrimidin-2-ylbenzenesulfonamide
CID 935725
4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 669150
4-(3-aminoprop-1-ynyl)-N-benzylbenzenesulfonamide
CID 60845155

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide (CID 60844825) is 4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide is NCC#Cc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is SQZBMOIBXCMYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c14-8-1-3-11-4-6-12(7-5-11)20(18,19)17-13-15-9-2-10-16-13/h2,4-7,9-10H,8,14H2,(H,15,16,17).
What are the key properties of 4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide?
4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 288.33 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 60844825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).