5-amino-3-chloro-2-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide

C12H16ClFN2O3S — CID 43610708

IUPAC5-amino-3-chloro-2-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCN(C1CCOCC1)S(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C12H16ClFN2O3S/c1-16(9-2-4-19-5-3-9)20(17,18)11-7-8(15)6-10(13)12(11)14/h6-7,9H,2-5,15H2,1H3
InChIKeyVYSLAPKNMGABPV-UHFFFAOYSA-N
MW322.79 g/mol
LogP1.86
Rot. Bonds3

About 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide

5-amino-3-chloro-2-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 43610708) has the molecular formula C12H16ClFN2O3S and a molecular weight of 322.79 g/mol. Its IUPAC name is 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-chloro-2-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide
PubChem CID43610708
Molecular FormulaC12H16ClFN2O3S
Molecular Weight322.79 g/mol
Exact Mass322.06
IUPAC Name5-amino-3-chloro-2-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCN(C1CCOCC1)S(=O)(=O)c1cc(N)cc(Cl)c1F
InChIInChI=1S/C12H16ClFN2O3S/c1-16(9-2-4-19-5-3-9)20(17,18)11-7-8(15)6-10(13)12(11)14/h6-7,9H,2-5,15H2,1H3
InChIKeyVYSLAPKNMGABPV-UHFFFAOYSA-N
XLogP1.86
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.86
H-Bond Donors ≤ 51
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 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide (CID 43610708) is 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide is CN(C1CCOCC1)S(=O)(=O)c1cc(N)cc(Cl)c1F.
What is the InChIKey of 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is VYSLAPKNMGABPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O3S/c1-16(9-2-4-19-5-3-9)20(17,18)11-7-8(15)6-10(13)12(11)14/h6-7,9H,2-5,15H2,1H3.
What are the key properties of 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide?
5-amino-3-chloro-2-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 322.79 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-fluoro-N-methyl-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 43610708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).