3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzenesulfonamide

C13H16FNO3S — CID 75431345

IUPAC3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzenesulfonamide
SMILESCc1c(F)cccc1S(=O)(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C13H16FNO3S/c1-9-12(14)3-2-4-13(9)19(17,18)15-11-6-5-10(7-11)8-16/h2-6,10-11,15-16H,7-8H2,1H3/t10-,11+/m0/s1
InChIKeyTUGLQTIFKHULOI-WDEREUQCSA-N
MW285.34 g/mol
LogP1.35
Rot. Bonds4

About 3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzenesulfonamide

3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzenesulfonamide (PubChem CID 75431345) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzenesulfonamide
PubChem CID75431345
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzenesulfonamide
SMILESCc1c(F)cccc1S(=O)(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C13H16FNO3S/c1-9-12(14)3-2-4-13(9)19(17,18)15-11-6-5-10(7-11)8-16/h2-6,10-11,15-16H,7-8H2,1H3/t10-,11+/m0/s1
InChIKeyTUGLQTIFKHULOI-WDEREUQCSA-N
XLogP1.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzenesulfonamide (CID 75431345) is 3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzenesulfonamide is Cc1c(F)cccc1S(=O)(=O)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzenesulfonamide?
The InChIKey is TUGLQTIFKHULOI-WDEREUQCSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-9-12(14)3-2-4-13(9)19(17,18)15-11-6-5-10(7-11)8-16/h2-6,10-11,15-16H,7-8H2,1H3/t10-,11+/m0/s1.
What are the key properties of 3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzenesulfonamide?
3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzenesulfonamide has a molecular weight of 285.34 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 75431345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).