3-amino-5-fluoro-4-methoxy-N-(thiolan-3-ylmethyl)benzenesulfonamide

C12H17FN2O3S2 — CID 107294772

IUPAC3-amino-5-fluoro-4-methoxy-N-(thiolan-3-ylmethyl)benzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)NCC2CCSC2)cc1F
InChIInChI=1S/C12H17FN2O3S2/c1-18-12-10(13)4-9(5-11(12)14)20(16,17)15-6-8-2-3-19-7-8/h4-5,8,15H,2-3,6-7,14H2,1H3
InChIKeyNKGGHZYDEFNJRW-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.45
Rot. Bonds5

About 3-amino-5-fluoro-4-methoxy-N-(thiolan-3-ylmethyl)benzenesulfonamide

3-amino-5-fluoro-4-methoxy-N-(thiolan-3-ylmethyl)benzenesulfonamide (PubChem CID 107294772) has the molecular formula C12H17FN2O3S2 and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-amino-5-fluoro-4-methoxy-N-(thiolan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-4-methoxy-N-(thiolan-3-ylmethyl)benzenesulfonamide
PubChem CID107294772
Molecular FormulaC12H17FN2O3S2
Molecular Weight320.41 g/mol
Exact Mass320.07
IUPAC Name3-amino-5-fluoro-4-methoxy-N-(thiolan-3-ylmethyl)benzenesulfonamide
SMILESCOc1c(N)cc(S(=O)(=O)NCC2CCSC2)cc1F
InChIInChI=1S/C12H17FN2O3S2/c1-18-12-10(13)4-9(5-11(12)14)20(16,17)15-6-8-2-3-19-7-8/h4-5,8,15H,2-3,6-7,14H2,1H3
InChIKeyNKGGHZYDEFNJRW-UHFFFAOYSA-N
XLogP1.45
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2,4-difluoro-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107294857
3-amino-5-fluoro-4-methoxy-N-(2-sulfamoylethyl)benzenesulfonamide
CID 114625133
3-amino-5-fluoro-4-methoxy-N-(2-methoxypropyl)benzenesulfonamide
CID 102694383
4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107297052
3-amino-N-(2-ethylbutyl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626258
3-amino-5-fluoro-N-(2-hydroxybutyl)-4-methoxybenzenesulfonamide
CID 114626199
2-fluoro-3-methyl-5-(thiolan-3-ylmethylsulfamoyl)benzoic acid
CID 107295136
ethyl 2-[(3-amino-5-fluoro-4-methoxyphenyl)sulfonylamino]acetate
CID 114625222
4-ethyl-3-(methylaminomethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 106089113
3-amino-5-fluoro-4-methoxy-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 114625412
4-(2-aminoethyl)-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107297050
(3-amino-5-fluoro-4-methoxyphenyl)sulfonylurea
CID 114626312

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-4-methoxy-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-4-methoxy-N-(thiolan-3-ylmethyl)benzenesulfonamide (CID 107294772) is 3-amino-5-fluoro-4-methoxy-N-(thiolan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-4-methoxy-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-4-methoxy-N-(thiolan-3-ylmethyl)benzenesulfonamide is COc1c(N)cc(S(=O)(=O)NCC2CCSC2)cc1F.
What is the InChIKey of 3-amino-5-fluoro-4-methoxy-N-(thiolan-3-ylmethyl)benzenesulfonamide?
The InChIKey is NKGGHZYDEFNJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S2/c1-18-12-10(13)4-9(5-11(12)14)20(16,17)15-6-8-2-3-19-7-8/h4-5,8,15H,2-3,6-7,14H2,1H3.
What are the key properties of 3-amino-5-fluoro-4-methoxy-N-(thiolan-3-ylmethyl)benzenesulfonamide?
3-amino-5-fluoro-4-methoxy-N-(thiolan-3-ylmethyl)benzenesulfonamide has a molecular weight of 320.41 g/mol, XLogP of 1.45, 5 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-(thiolan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 107294772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).