5-amino-3-fluoro-N,2-dimethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

C13H19FN2O3S — CID 79897186

IUPAC5-amino-3-fluoro-N,2-dimethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1c(F)cc(N)cc1S(=O)(=O)N(C)CC1CCCO1
InChIInChI=1S/C13H19FN2O3S/c1-9-12(14)6-10(15)7-13(9)20(17,18)16(2)8-11-4-3-5-19-11/h6-7,11H,3-5,8,15H2,1-2H3
InChIKeyWQTBILIUKDUMSI-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.52
Rot. Bonds4

About 5-amino-3-fluoro-N,2-dimethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide

5-amino-3-fluoro-N,2-dimethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 79897186) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-amino-3-fluoro-N,2-dimethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-fluoro-N,2-dimethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID79897186
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name5-amino-3-fluoro-N,2-dimethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1c(F)cc(N)cc1S(=O)(=O)N(C)CC1CCCO1
InChIInChI=1S/C13H19FN2O3S/c1-9-12(14)6-10(15)7-13(9)20(17,18)16(2)8-11-4-3-5-19-11/h6-7,11H,3-5,8,15H2,1-2H3
InChIKeyWQTBILIUKDUMSI-UHFFFAOYSA-N
XLogP1.52
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.52
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-fluoro-N,2-dimethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-amino-3-fluoro-N,2-dimethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 79897186) is 5-amino-3-fluoro-N,2-dimethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-3-fluoro-N,2-dimethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-3-fluoro-N,2-dimethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is Cc1c(F)cc(N)cc1S(=O)(=O)N(C)CC1CCCO1.
What is the InChIKey of 5-amino-3-fluoro-N,2-dimethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is WQTBILIUKDUMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c1-9-12(14)6-10(15)7-13(9)20(17,18)16(2)8-11-4-3-5-19-11/h6-7,11H,3-5,8,15H2,1-2H3.
What are the key properties of 5-amino-3-fluoro-N,2-dimethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide?
5-amino-3-fluoro-N,2-dimethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 302.37 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-fluoro-N,2-dimethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 79897186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).