3-[5-fluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-yn-1-ol

C14H17FN2O3S — CID 60823638

IUPAC3-[5-fluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
SMILESCN1CCN(S(=O)(=O)c2ccc(F)cc2C#CCO)CC1
InChIInChI=1S/C14H17FN2O3S/c1-16-6-8-17(9-7-16)21(19,20)14-5-4-13(15)11-12(14)3-2-10-18/h4-5,11,18H,6-10H2,1H3
InChIKeyQLEGKRRHPQHNJD-UHFFFAOYSA-N
MW312.37 g/mol
LogP0.11
Rot. Bonds2

About 3-[5-fluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-yn-1-ol

3-[5-fluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-yn-1-ol (PubChem CID 60823638) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[5-fluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-fluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
PubChem CID60823638
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name3-[5-fluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-yn-1-ol
SMILESCN1CCN(S(=O)(=O)c2ccc(F)cc2C#CCO)CC1
InChIInChI=1S/C14H17FN2O3S/c1-16-6-8-17(9-7-16)21(19,20)14-5-4-13(15)11-12(14)3-2-10-18/h4-5,11,18H,6-10H2,1H3
InChIKeyQLEGKRRHPQHNJD-UHFFFAOYSA-N
XLogP0.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[5-fluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-fluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-yn-1-ol (CID 60823638) is 3-[5-fluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-fluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-fluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-yn-1-ol is CN1CCN(S(=O)(=O)c2ccc(F)cc2C#CCO)CC1.
What is the InChIKey of 3-[5-fluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
The InChIKey is QLEGKRRHPQHNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-16-6-8-17(9-7-16)21(19,20)14-5-4-13(15)11-12(14)3-2-10-18/h4-5,11,18H,6-10H2,1H3.
What are the key properties of 3-[5-fluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-yn-1-ol?
3-[5-fluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-yn-1-ol has a molecular weight of 312.37 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 60823638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).