4-fluoro-N-[4-(1-hydroxycyclobutyl)but-3-ynyl]benzenesulfonamide

C14H16FNO3S — CID 139256692

IUPAC4-fluoro-N-[4-(1-hydroxycyclobutyl)but-3-ynyl]benzenesulfonamide
SMILESO=S(=O)(NCCC#CC1(O)CCC1)c1ccc(F)cc1
InChIInChI=1S/C14H16FNO3S/c15-12-4-6-13(7-5-12)20(18,19)16-11-2-1-8-14(17)9-3-10-14/h4-7,16-17H,2-3,9-11H2
InChIKeyPMDFEHZZDXVMBL-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.41
Rot. Bonds4

About 4-fluoro-N-[4-(1-hydroxycyclobutyl)but-3-ynyl]benzenesulfonamide

4-fluoro-N-[4-(1-hydroxycyclobutyl)but-3-ynyl]benzenesulfonamide (PubChem CID 139256692) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-fluoro-N-[4-(1-hydroxycyclobutyl)but-3-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[4-(1-hydroxycyclobutyl)but-3-ynyl]benzenesulfonamide
PubChem CID139256692
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name4-fluoro-N-[4-(1-hydroxycyclobutyl)but-3-ynyl]benzenesulfonamide
SMILESO=S(=O)(NCCC#CC1(O)CCC1)c1ccc(F)cc1
InChIInChI=1S/C14H16FNO3S/c15-12-4-6-13(7-5-12)20(18,19)16-11-2-1-8-14(17)9-3-10-14/h4-7,16-17H,2-3,9-11H2
InChIKeyPMDFEHZZDXVMBL-UHFFFAOYSA-N
XLogP1.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.41
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 4-fluoro-N-[4-(1-hydroxycyclobutyl)but-3-ynyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[4-(1-hydroxycyclobutyl)but-3-ynyl]benzenesulfonamide (CID 139256692) is 4-fluoro-N-[4-(1-hydroxycyclobutyl)but-3-ynyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[4-(1-hydroxycyclobutyl)but-3-ynyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[4-(1-hydroxycyclobutyl)but-3-ynyl]benzenesulfonamide is O=S(=O)(NCCC#CC1(O)CCC1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-(1-hydroxycyclobutyl)but-3-ynyl]benzenesulfonamide?
The InChIKey is PMDFEHZZDXVMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c15-12-4-6-13(7-5-12)20(18,19)16-11-2-1-8-14(17)9-3-10-14/h4-7,16-17H,2-3,9-11H2.
What are the key properties of 4-fluoro-N-[4-(1-hydroxycyclobutyl)but-3-ynyl]benzenesulfonamide?
4-fluoro-N-[4-(1-hydroxycyclobutyl)but-3-ynyl]benzenesulfonamide has a molecular weight of 297.35 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-(1-hydroxycyclobutyl)but-3-ynyl]benzenesulfonamide is sourced from PubChem (CID 139256692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).