5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide

C12H16BrFN2O2S2 — CID 80726436

IUPAC5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2cc(N)cc(Br)c2F)CCCS1
InChIInChI=1S/C12H16BrFN2O2S2/c1-12(3-2-4-19-12)7-16-20(17,18)10-6-8(15)5-9(13)11(10)14/h5-6,16H,2-4,7,15H2,1H3
InChIKeyFYXVLHZCMIIVDX-UHFFFAOYSA-N
MW383.31 g/mol
LogP2.73
Rot. Bonds4

About 5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide

5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide (PubChem CID 80726436) has the molecular formula C12H16BrFN2O2S2 and a molecular weight of 383.31 g/mol. Its IUPAC name is 5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
PubChem CID80726436
Molecular FormulaC12H16BrFN2O2S2
Molecular Weight383.31 g/mol
Exact Mass381.98
IUPAC Name5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2cc(N)cc(Br)c2F)CCCS1
InChIInChI=1S/C12H16BrFN2O2S2/c1-12(3-2-4-19-12)7-16-20(17,18)10-6-8(15)5-9(13)11(10)14/h5-6,16H,2-4,7,15H2,1H3
InChIKeyFYXVLHZCMIIVDX-UHFFFAOYSA-N
XLogP2.73
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 52.73
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

4-amino-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80725860
2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106491943
5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106073787
2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine
CID 80736747
3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid
CID 80742752
6-amino-N-[(2-methylthiolan-2-yl)methyl]-1H-indole-3-sulfonamide
CID 80727103
2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80726242
5-fluoro-2-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106073746
2-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]thiophene-3-sulfonamide
CID 106073737
5-amino-3-bromo-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 103460051
5-amino-3-bromo-2-fluoro-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83142080
3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993750

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide (CID 80726436) is 5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide is CC1(CNS(=O)(=O)c2cc(N)cc(Br)c2F)CCCS1.
What is the InChIKey of 5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The InChIKey is FYXVLHZCMIIVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S2/c1-12(3-2-4-19-12)7-16-20(17,18)10-6-8(15)5-9(13)11(10)14/h5-6,16H,2-4,7,15H2,1H3.
What are the key properties of 5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide has a molecular weight of 383.31 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 80726436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).