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

C13H11FN4O2S — CID 60845361

IUPAC2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
SMILESNCC#Cc1cc(F)ccc1S(=O)(=O)Nc1ncccn1
InChIInChI=1S/C13H11FN4O2S/c14-11-4-5-12(10(9-11)3-1-6-15)21(19,20)18-13-16-7-2-8-17-13/h2,4-5,7-9H,6,15H2,(H,16,17,18)
InChIKeyPFCXOOQKHMMZPX-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.73
Rot. Bonds3

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

2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 60845361) has the molecular formula C13H11FN4O2S and a molecular weight of 306.32 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID60845361
Molecular FormulaC13H11FN4O2S
Molecular Weight306.32 g/mol
Exact Mass306.06
IUPAC Name2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
SMILESNCC#Cc1cc(F)ccc1S(=O)(=O)Nc1ncccn1
InChIInChI=1S/C13H11FN4O2S/c14-11-4-5-12(10(9-11)3-1-6-15)21(19,20)18-13-16-7-2-8-17-13/h2,4-5,7-9H,6,15H2,(H,16,17,18)
InChIKeyPFCXOOQKHMMZPX-UHFFFAOYSA-N
XLogP0.73
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.73
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-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844745
2-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide
CID 61167092
2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]acetamide
CID 60843766
4-fluoro-2-methyl-N-pyrimidin-2-ylbenzenesulfonamide
CID 110756676
2,5-difluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 6465175
2-(3-aminoprop-1-ynyl)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 65481870
2-(3-aminoprop-1-ynyl)-N-(4-fluorophenyl)benzenesulfonamide
CID 60845512
2-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]sulfonylamino]propanamide
CID 60845886
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(1-methylcyclopentyl)benzenesulfonamide
CID 64687486
2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzenesulfonamide
CID 60846049
N-[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]pyridine-3-sulfonamide
CID 60815124
4-(3-aminoprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844825

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide (CID 60845361) is 2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide is NCC#Cc1cc(F)ccc1S(=O)(=O)Nc1ncccn1.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is PFCXOOQKHMMZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O2S/c14-11-4-5-12(10(9-11)3-1-6-15)21(19,20)18-13-16-7-2-8-17-13/h2,4-5,7-9H,6,15H2,(H,16,17,18).
What are the key properties of 2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide?
2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 306.32 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 60845361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).