4-(3,5-difluoro-2-pyrrolidin-1-ylsulfonylphenyl)but-3-yn-1-ol

C14H15F2NO3S — CID 60822546

IUPAC4-(3,5-difluoro-2-pyrrolidin-1-ylsulfonylphenyl)but-3-yn-1-ol
SMILESO=S(=O)(c1c(F)cc(F)cc1C#CCCO)N1CCCC1
InChIInChI=1S/C14H15F2NO3S/c15-12-9-11(5-1-4-8-18)14(13(16)10-12)21(19,20)17-6-2-3-7-17/h9-10,18H,2-4,6-8H2
InChIKeyNYKYXDGVBOFYLA-UHFFFAOYSA-N
MW315.34 g/mol
LogP1.48
Rot. Bonds3

About 4-(3,5-difluoro-2-pyrrolidin-1-ylsulfonylphenyl)but-3-yn-1-ol

4-(3,5-difluoro-2-pyrrolidin-1-ylsulfonylphenyl)but-3-yn-1-ol (PubChem CID 60822546) has the molecular formula C14H15F2NO3S and a molecular weight of 315.34 g/mol. Its IUPAC name is 4-(3,5-difluoro-2-pyrrolidin-1-ylsulfonylphenyl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(3,5-difluoro-2-pyrrolidin-1-ylsulfonylphenyl)but-3-yn-1-ol
PubChem CID60822546
Molecular FormulaC14H15F2NO3S
Molecular Weight315.34 g/mol
Exact Mass315.07
IUPAC Name4-(3,5-difluoro-2-pyrrolidin-1-ylsulfonylphenyl)but-3-yn-1-ol
SMILESO=S(=O)(c1c(F)cc(F)cc1C#CCCO)N1CCCC1
InChIInChI=1S/C14H15F2NO3S/c15-12-9-11(5-1-4-8-18)14(13(16)10-12)21(19,20)17-6-2-3-7-17/h9-10,18H,2-4,6-8H2
InChIKeyNYKYXDGVBOFYLA-UHFFFAOYSA-N
XLogP1.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluoro-2-pyrrolidin-1-ylsulfonylphenyl)but-3-yn-1-ol?
The IUPAC name of 4-(3,5-difluoro-2-pyrrolidin-1-ylsulfonylphenyl)but-3-yn-1-ol (CID 60822546) is 4-(3,5-difluoro-2-pyrrolidin-1-ylsulfonylphenyl)but-3-yn-1-ol.
What is the SMILES notation for 4-(3,5-difluoro-2-pyrrolidin-1-ylsulfonylphenyl)but-3-yn-1-ol?
The canonical SMILES for 4-(3,5-difluoro-2-pyrrolidin-1-ylsulfonylphenyl)but-3-yn-1-ol is O=S(=O)(c1c(F)cc(F)cc1C#CCCO)N1CCCC1.
What is the InChIKey of 4-(3,5-difluoro-2-pyrrolidin-1-ylsulfonylphenyl)but-3-yn-1-ol?
The InChIKey is NYKYXDGVBOFYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3S/c15-12-9-11(5-1-4-8-18)14(13(16)10-12)21(19,20)17-6-2-3-7-17/h9-10,18H,2-4,6-8H2.
What are the key properties of 4-(3,5-difluoro-2-pyrrolidin-1-ylsulfonylphenyl)but-3-yn-1-ol?
4-(3,5-difluoro-2-pyrrolidin-1-ylsulfonylphenyl)but-3-yn-1-ol has a molecular weight of 315.34 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluoro-2-pyrrolidin-1-ylsulfonylphenyl)but-3-yn-1-ol is sourced from PubChem (CID 60822546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).