5-amino-2-chloro-4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide

C9H12ClFN2O3S2 — CID 113479655

IUPAC5-amino-2-chloro-4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide
SMILESCS(=O)CCNS(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H12ClFN2O3S2/c1-17(14)3-2-13-18(15,16)9-5-8(12)7(11)4-6(9)10/h4-5,13H,2-3,12H2,1H3
InChIKeyJEMJDYYDTFNVAO-UHFFFAOYSA-N
MW314.79 g/mol
LogP0.72
Rot. Bonds5

About 5-amino-2-chloro-4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide

5-amino-2-chloro-4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide (PubChem CID 113479655) has the molecular formula C9H12ClFN2O3S2 and a molecular weight of 314.79 g/mol. Its IUPAC name is 5-amino-2-chloro-4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-chloro-4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide
PubChem CID113479655
Molecular FormulaC9H12ClFN2O3S2
Molecular Weight314.79 g/mol
Exact Mass314.00
IUPAC Name5-amino-2-chloro-4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide
SMILESCS(=O)CCNS(=O)(=O)c1cc(N)c(F)cc1Cl
InChIInChI=1S/C9H12ClFN2O3S2/c1-17(14)3-2-13-18(15,16)9-5-8(12)7(11)4-6(9)10/h4-5,13H,2-3,12H2,1H3
InChIKeyJEMJDYYDTFNVAO-UHFFFAOYSA-N
XLogP0.72
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 50.72
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

5-amino-2-chloro-N-[2-(dimethylsulfamoyl)ethyl]-4-fluorobenzenesulfonamide
CID 106333642
5-amino-2-chloro-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide
CID 61165880
5-amino-2-chloro-4-fluoro-N-(5-hydroxypentyl)benzenesulfonamide
CID 107316367
5-amino-2-chloro-4-fluoro-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106425795
5-amino-2-chloro-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61111152
5-amino-2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide
CID 82949557
5-amino-2-chloro-N-[2-(dimethylamino)propyl]-4-fluorobenzenesulfonamide
CID 61127828
2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-N-tert-butylacetamide
CID 115355879
4-bromo-2-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide
CID 116528850
5-amino-2-chloro-N-(cyclohexylmethyl)-4-fluorobenzenesulfonamide
CID 61111529
5-amino-2-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 61125686
5-amino-2-chloro-4-fluoro-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 61112651

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-chloro-4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide?
The IUPAC name of 5-amino-2-chloro-4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide (CID 113479655) is 5-amino-2-chloro-4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-chloro-4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-chloro-4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide is CS(=O)CCNS(=O)(=O)c1cc(N)c(F)cc1Cl.
What is the InChIKey of 5-amino-2-chloro-4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide?
The InChIKey is JEMJDYYDTFNVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClFN2O3S2/c1-17(14)3-2-13-18(15,16)9-5-8(12)7(11)4-6(9)10/h4-5,13H,2-3,12H2,1H3.
What are the key properties of 5-amino-2-chloro-4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide?
5-amino-2-chloro-4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide has a molecular weight of 314.79 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloro-4-fluoro-N-(2-methylsulfinylethyl)benzenesulfonamide is sourced from PubChem (CID 113479655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).