3-amino-5-chloro-2-fluoro-N-(thiolan-2-ylmethyl)benzenesulfonamide

C11H14ClFN2O2S2 — CID 103051825

IUPAC3-amino-5-chloro-2-fluoro-N-(thiolan-2-ylmethyl)benzenesulfonamide
SMILESNc1cc(Cl)cc(S(=O)(=O)NCC2CCCS2)c1F
InChIInChI=1S/C11H14ClFN2O2S2/c12-7-4-9(14)11(13)10(5-7)19(16,17)15-6-8-2-1-3-18-8/h4-5,8,15H,1-3,6,14H2
InChIKeyMENUKXFIXMXXEK-UHFFFAOYSA-N
MW324.83 g/mol
LogP2.24
Rot. Bonds4

About 3-amino-5-chloro-2-fluoro-N-(thiolan-2-ylmethyl)benzenesulfonamide

3-amino-5-chloro-2-fluoro-N-(thiolan-2-ylmethyl)benzenesulfonamide (PubChem CID 103051825) has the molecular formula C11H14ClFN2O2S2 and a molecular weight of 324.83 g/mol. Its IUPAC name is 3-amino-5-chloro-2-fluoro-N-(thiolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-2-fluoro-N-(thiolan-2-ylmethyl)benzenesulfonamide
PubChem CID103051825
Molecular FormulaC11H14ClFN2O2S2
Molecular Weight324.83 g/mol
Exact Mass324.02
IUPAC Name3-amino-5-chloro-2-fluoro-N-(thiolan-2-ylmethyl)benzenesulfonamide
SMILESNc1cc(Cl)cc(S(=O)(=O)NCC2CCCS2)c1F
InChIInChI=1S/C11H14ClFN2O2S2/c12-7-4-9(14)11(13)10(5-7)19(16,17)15-6-8-2-1-3-18-8/h4-5,8,15H,1-3,6,14H2
InChIKeyMENUKXFIXMXXEK-UHFFFAOYSA-N
XLogP2.24
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-chloro-2-fluoro-N-[(2-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 103051627
3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 103050953
3-amino-5-chloro-2-fluoro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzenesulfonamide
CID 103051755
3-amino-5-chloro-N-(2-cyclohexylethyl)-2-fluorobenzenesulfonamide
CID 103050733
3-amino-5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-fluorobenzenesulfonamide
CID 103051563
5-amino-N-(thiolan-2-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 80584899
3-amino-5-chloro-2-fluoro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 106379297
3-amino-5-chloro-2-fluoro-N-[2-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 106358771
3-fluoro-4-(thiolan-2-ylmethylsulfamoyl)benzoic acid
CID 80583993
2,4-dichloro-5-(thiolan-2-ylmethylsulfamoyl)benzoic acid
CID 80583828
5-amino-4-bromo-2-methoxy-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 81414086
3-amino-2-bromo-5-chloro-N-(cyclohexylmethyl)benzenesulfonamide
CID 62955309

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-2-fluoro-N-(thiolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-2-fluoro-N-(thiolan-2-ylmethyl)benzenesulfonamide (CID 103051825) is 3-amino-5-chloro-2-fluoro-N-(thiolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-2-fluoro-N-(thiolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-2-fluoro-N-(thiolan-2-ylmethyl)benzenesulfonamide is Nc1cc(Cl)cc(S(=O)(=O)NCC2CCCS2)c1F.
What is the InChIKey of 3-amino-5-chloro-2-fluoro-N-(thiolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is MENUKXFIXMXXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O2S2/c12-7-4-9(14)11(13)10(5-7)19(16,17)15-6-8-2-1-3-18-8/h4-5,8,15H,1-3,6,14H2.
What are the key properties of 3-amino-5-chloro-2-fluoro-N-(thiolan-2-ylmethyl)benzenesulfonamide?
3-amino-5-chloro-2-fluoro-N-(thiolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 324.83 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-2-fluoro-N-(thiolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 103051825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).