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

C13H10FN3O3S — CID 60844745

IUPAC4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc(F)cc1C#CCO
InChIInChI=1S/C13H10FN3O3S/c14-11-4-5-12(10(9-11)3-1-8-18)21(19,20)17-13-15-6-2-7-16-13/h2,4-7,9,18H,8H2,(H,15,16,17)
InChIKeyPTNYMFDCQQKDGE-UHFFFAOYSA-N
MW307.31 g/mol
LogP0.76
Rot. Bonds3

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

4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 60844745) has the molecular formula C13H10FN3O3S and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID60844745
Molecular FormulaC13H10FN3O3S
Molecular Weight307.31 g/mol
Exact Mass307.04
IUPAC Name4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ncccn1)c1ccc(F)cc1C#CCO
InChIInChI=1S/C13H10FN3O3S/c14-11-4-5-12(10(9-11)3-1-8-18)21(19,20)17-13-15-6-2-7-16-13/h2,4-7,9,18H,8H2,(H,15,16,17)
InChIKeyPTNYMFDCQQKDGE-UHFFFAOYSA-N
XLogP0.76
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 50.76
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

2-(3-aminoprop-1-ynyl)-4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 60845361
2,5-difluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 6465175
4-fluoro-2-methyl-N-pyrimidin-2-ylbenzenesulfonamide
CID 110756676
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 104764998
methyl 2-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 60824282
N-(4-fluorophenyl)-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823376
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-(oxan-3-yl)benzenesulfonamide
CID 63362196
4-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide
CID 60844403
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpropane-2-sulfonamide
CID 55232817
4-fluoro-2-(4-hydroxybut-1-ynyl)-N-(thiadiazol-5-yl)benzenesulfonamide
CID 114913900
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide
CID 54922451
4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 669150

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide (CID 60844745) is 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide is O=S(=O)(Nc1ncccn1)c1ccc(F)cc1C#CCO.
What is the InChIKey of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is PTNYMFDCQQKDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O3S/c14-11-4-5-12(10(9-11)3-1-8-18)21(19,20)17-13-15-6-2-7-16-13/h2,4-7,9,18H,8H2,(H,15,16,17).
What are the key properties of 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide?
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 307.31 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 60844745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).