2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide

C12H16BrFN2O2S2 — CID 106491943

IUPAC2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2cc(Br)c(F)cc2N)CCCS1
InChIInChI=1S/C12H16BrFN2O2S2/c1-12(3-2-4-19-12)7-16-20(17,18)11-5-8(13)9(14)6-10(11)15/h5-6,16H,2-4,7,15H2,1H3
InChIKeyPYMDUNHMHDTEIT-UHFFFAOYSA-N
MW383.31 g/mol
LogP2.73
Rot. Bonds4

About 2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide

2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide (PubChem CID 106491943) has the molecular formula C12H16BrFN2O2S2 and a molecular weight of 383.31 g/mol. Its IUPAC name is 2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
PubChem CID106491943
Molecular FormulaC12H16BrFN2O2S2
Molecular Weight383.31 g/mol
Exact Mass381.98
IUPAC Name2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2cc(Br)c(F)cc2N)CCCS1
InChIInChI=1S/C12H16BrFN2O2S2/c1-12(3-2-4-19-12)7-16-20(17,18)11-5-8(13)9(14)6-10(11)15/h5-6,16H,2-4,7,15H2,1H3
InChIKeyPYMDUNHMHDTEIT-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

5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80726436
4-amino-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80725860
2-amino-6-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80726242
5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106073787
3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid
CID 80742752
2,6-difluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,4-diamine
CID 80736747
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
3-amino-N-[(2-methylthiolan-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 115993750
4-amino-N-ethyl-3-[(2-methylthiolan-2-yl)methylamino]benzenesulfonamide
CID 82902157
2-methyl-5-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]furan-3-sulfonamide
CID 106073692
6-amino-N-[(2-methylthiolan-2-yl)methyl]-1H-indole-3-sulfonamide
CID 80727103

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide (CID 106491943) is 2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide is CC1(CNS(=O)(=O)c2cc(Br)c(F)cc2N)CCCS1.
What is the InChIKey of 2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The InChIKey is PYMDUNHMHDTEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFN2O2S2/c1-12(3-2-4-19-12)7-16-20(17,18)11-5-8(13)9(14)6-10(11)15/h5-6,16H,2-4,7,15H2,1H3.
What are the key properties of 2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
2-amino-5-bromo-4-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 2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106491943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).