2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-pentylbenzenesulfonamide

C14H17F2NO3S — CID 60822584

IUPAC2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1c(F)cc(F)cc1C#CCO
InChIInChI=1S/C14H17F2NO3S/c1-2-3-4-7-17-21(19,20)14-11(6-5-8-18)9-12(15)10-13(14)16/h9-10,17-18H,2-4,7-8H2,1H3
InChIKeyYOILIDQEJMAOMY-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.78
Rot. Bonds6

About 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-pentylbenzenesulfonamide

2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-pentylbenzenesulfonamide (PubChem CID 60822584) has the molecular formula C14H17F2NO3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-pentylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-pentylbenzenesulfonamide
PubChem CID60822584
Molecular FormulaC14H17F2NO3S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-pentylbenzenesulfonamide
SMILESCCCCCNS(=O)(=O)c1c(F)cc(F)cc1C#CCO
InChIInChI=1S/C14H17F2NO3S/c1-2-3-4-7-17-21(19,20)14-11(6-5-8-18)9-12(15)10-13(14)16/h9-10,17-18H,2-4,7-8H2,1H3
InChIKeyYOILIDQEJMAOMY-UHFFFAOYSA-N
XLogP1.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-pentylbenzenesulfonamide?
The IUPAC name of 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-pentylbenzenesulfonamide (CID 60822584) is 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-pentylbenzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-pentylbenzenesulfonamide?
The canonical SMILES for 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-pentylbenzenesulfonamide is CCCCCNS(=O)(=O)c1c(F)cc(F)cc1C#CCO.
What is the InChIKey of 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-pentylbenzenesulfonamide?
The InChIKey is YOILIDQEJMAOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3S/c1-2-3-4-7-17-21(19,20)14-11(6-5-8-18)9-12(15)10-13(14)16/h9-10,17-18H,2-4,7-8H2,1H3.
What are the key properties of 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-pentylbenzenesulfonamide?
2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-pentylbenzenesulfonamide has a molecular weight of 317.36 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-pentylbenzenesulfonamide is sourced from PubChem (CID 60822584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).