4-amino-2-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide

C12H17FN2O3S — CID 55225641

IUPAC4-amino-2-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCC2CCOCC2)c(F)c1
InChIInChI=1S/C12H17FN2O3S/c13-11-7-10(14)1-2-12(11)19(16,17)15-8-9-3-5-18-6-4-9/h1-2,7,9,15H,3-6,8,14H2
InChIKeyACKZNCCAGFPZCQ-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.11
Rot. Bonds4

About 4-amino-2-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide

4-amino-2-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 55225641) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is 4-amino-2-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID55225641
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name4-amino-2-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCC2CCOCC2)c(F)c1
InChIInChI=1S/C12H17FN2O3S/c13-11-7-10(14)1-2-12(11)19(16,17)15-8-9-3-5-18-6-4-9/h1-2,7,9,15H,3-6,8,14H2
InChIKeyACKZNCCAGFPZCQ-UHFFFAOYSA-N
XLogP1.11
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-amino-2-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 55225641) is 4-amino-2-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-2-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-2-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide is Nc1ccc(S(=O)(=O)NCC2CCOCC2)c(F)c1.
What is the InChIKey of 4-amino-2-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is ACKZNCCAGFPZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c13-11-7-10(14)1-2-12(11)19(16,17)15-8-9-3-5-18-6-4-9/h1-2,7,9,15H,3-6,8,14H2.
What are the key properties of 4-amino-2-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide?
4-amino-2-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 288.34 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-fluoro-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 55225641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).