3-amino-4-fluoro-N-(2-methoxyethyl)-N-(thiolan-3-yl)benzenesulfonamide

C13H19FN2O3S2 — CID 61113178

IUPAC3-amino-4-fluoro-N-(2-methoxyethyl)-N-(thiolan-3-yl)benzenesulfonamide
SMILESCOCCN(C1CCSC1)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H19FN2O3S2/c1-19-6-5-16(10-4-7-20-9-10)21(17,18)11-2-3-12(14)13(15)8-11/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeySBGHDIGDUHUHPH-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.55
Rot. Bonds6

About 3-amino-4-fluoro-N-(2-methoxyethyl)-N-(thiolan-3-yl)benzenesulfonamide

3-amino-4-fluoro-N-(2-methoxyethyl)-N-(thiolan-3-yl)benzenesulfonamide (PubChem CID 61113178) has the molecular formula C13H19FN2O3S2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(2-methoxyethyl)-N-(thiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(2-methoxyethyl)-N-(thiolan-3-yl)benzenesulfonamide
PubChem CID61113178
Molecular FormulaC13H19FN2O3S2
Molecular Weight334.44 g/mol
Exact Mass334.08
IUPAC Name3-amino-4-fluoro-N-(2-methoxyethyl)-N-(thiolan-3-yl)benzenesulfonamide
SMILESCOCCN(C1CCSC1)S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H19FN2O3S2/c1-19-6-5-16(10-4-7-20-9-10)21(17,18)11-2-3-12(14)13(15)8-11/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeySBGHDIGDUHUHPH-UHFFFAOYSA-N
XLogP1.55
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.55
H-Bond Donors ≤ 51
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-4-fluoro-N-(2-methoxyethyl)-N-(thiolan-3-yl)benzenesulfonamide?
The IUPAC name of 3-amino-4-fluoro-N-(2-methoxyethyl)-N-(thiolan-3-yl)benzenesulfonamide (CID 61113178) is 3-amino-4-fluoro-N-(2-methoxyethyl)-N-(thiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(2-methoxyethyl)-N-(thiolan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-fluoro-N-(2-methoxyethyl)-N-(thiolan-3-yl)benzenesulfonamide is COCCN(C1CCSC1)S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-N-(2-methoxyethyl)-N-(thiolan-3-yl)benzenesulfonamide?
The InChIKey is SBGHDIGDUHUHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S2/c1-19-6-5-16(10-4-7-20-9-10)21(17,18)11-2-3-12(14)13(15)8-11/h2-3,8,10H,4-7,9,15H2,1H3.
What are the key properties of 3-amino-4-fluoro-N-(2-methoxyethyl)-N-(thiolan-3-yl)benzenesulfonamide?
3-amino-4-fluoro-N-(2-methoxyethyl)-N-(thiolan-3-yl)benzenesulfonamide has a molecular weight of 334.44 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(2-methoxyethyl)-N-(thiolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 61113178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).