N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidine-1-sulfonamide

C14H17FN2O3S — CID 60813763

IUPACN-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidine-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)cc1C#CCCO)N1CCCC1
InChIInChI=1S/C14H17FN2O3S/c15-13-6-7-14(12(11-13)5-1-4-10-18)16-21(19,20)17-8-2-3-9-17/h6-7,11,16,18H,2-4,8-10H2
InChIKeyOKGHZGGWCALPEP-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.31
Rot. Bonds4

About N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidine-1-sulfonamide

N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidine-1-sulfonamide (PubChem CID 60813763) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidine-1-sulfonamide
PubChem CID60813763
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC NameN-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidine-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)cc1C#CCCO)N1CCCC1
InChIInChI=1S/C14H17FN2O3S/c15-13-6-7-14(12(11-13)5-1-4-10-18)16-21(19,20)17-8-2-3-9-17/h6-7,11,16,18H,2-4,8-10H2
InChIKeyOKGHZGGWCALPEP-UHFFFAOYSA-N
XLogP1.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.31
H-Bond Donors ≤ 52
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 N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidine-1-sulfonamide?
The IUPAC name of N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidine-1-sulfonamide (CID 60813763) is N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidine-1-sulfonamide is O=S(=O)(Nc1ccc(F)cc1C#CCCO)N1CCCC1.
What is the InChIKey of N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidine-1-sulfonamide?
The InChIKey is OKGHZGGWCALPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c15-13-6-7-14(12(11-13)5-1-4-10-18)16-21(19,20)17-8-2-3-9-17/h6-7,11,16,18H,2-4,8-10H2.
What are the key properties of N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidine-1-sulfonamide?
N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidine-1-sulfonamide has a molecular weight of 312.37 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 60813763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).