3-amino-5-fluoro-4-methoxy-N-(4-methyloxan-4-yl)benzenesulfonamide

C13H19FN2O4S — CID 114626197

IUPAC3-amino-5-fluoro-4-methoxy-N-(4-methyloxan-4-yl)benzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)NC2(C)CCOCC2)cc1F
InChIInChI=1S/C13H19FN2O4S/c1-13(3-5-20-6-4-13)16-21(17,18)9-7-10(14)12(19-2)11(15)8-9/h7-8,16H,3-6,15H2,1-2H3
InChIKeyFHJDRCLAQMZKFL-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.26
Rot. Bonds4

About 3-amino-5-fluoro-4-methoxy-N-(4-methyloxan-4-yl)benzenesulfonamide

3-amino-5-fluoro-4-methoxy-N-(4-methyloxan-4-yl)benzenesulfonamide (PubChem CID 114626197) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-amino-5-fluoro-4-methoxy-N-(4-methyloxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-4-methoxy-N-(4-methyloxan-4-yl)benzenesulfonamide
PubChem CID114626197
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Name3-amino-5-fluoro-4-methoxy-N-(4-methyloxan-4-yl)benzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)NC2(C)CCOCC2)cc1F
InChIInChI=1S/C13H19FN2O4S/c1-13(3-5-20-6-4-13)16-21(17,18)9-7-10(14)12(19-2)11(15)8-9/h7-8,16H,3-6,15H2,1-2H3
InChIKeyFHJDRCLAQMZKFL-UHFFFAOYSA-N
XLogP1.26
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-4-methoxy-N-(4-methyloxan-4-yl)benzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-4-methoxy-N-(4-methyloxan-4-yl)benzenesulfonamide (CID 114626197) is 3-amino-5-fluoro-4-methoxy-N-(4-methyloxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-4-methoxy-N-(4-methyloxan-4-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-4-methoxy-N-(4-methyloxan-4-yl)benzenesulfonamide is COc1c(N)cc(S(=O)(=O)NC2(C)CCOCC2)cc1F.
What is the InChIKey of 3-amino-5-fluoro-4-methoxy-N-(4-methyloxan-4-yl)benzenesulfonamide?
The InChIKey is FHJDRCLAQMZKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-13(3-5-20-6-4-13)16-21(17,18)9-7-10(14)12(19-2)11(15)8-9/h7-8,16H,3-6,15H2,1-2H3.
What are the key properties of 3-amino-5-fluoro-4-methoxy-N-(4-methyloxan-4-yl)benzenesulfonamide?
3-amino-5-fluoro-4-methoxy-N-(4-methyloxan-4-yl)benzenesulfonamide has a molecular weight of 318.37 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-4-methoxy-N-(4-methyloxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 114626197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).