2-amino-5-bromo-4-fluoro-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide

C12H12BrFN2O2S2 — CID 106491931

IUPAC2-amino-5-bromo-4-fluoro-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
SMILESCc1cscc1CNS(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C12H12BrFN2O2S2/c1-7-5-19-6-8(7)4-16-20(17,18)12-2-9(13)10(14)3-11(12)15/h2-3,5-6,16H,4,15H2,1H3
InChIKeyKXJOXNIIUCJXEN-UHFFFAOYSA-N
MW379.28 g/mol
LogP3.02
Rot. Bonds4

About 2-amino-5-bromo-4-fluoro-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide

2-amino-5-bromo-4-fluoro-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide (PubChem CID 106491931) has the molecular formula C12H12BrFN2O2S2 and a molecular weight of 379.28 g/mol. Its IUPAC name is 2-amino-5-bromo-4-fluoro-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-bromo-4-fluoro-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
PubChem CID106491931
Molecular FormulaC12H12BrFN2O2S2
Molecular Weight379.28 g/mol
Exact Mass377.95
IUPAC Name2-amino-5-bromo-4-fluoro-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
SMILESCc1cscc1CNS(=O)(=O)c1cc(Br)c(F)cc1N
InChIInChI=1S/C12H12BrFN2O2S2/c1-7-5-19-6-8(7)4-16-20(17,18)12-2-9(13)10(14)3-11(12)15/h2-3,5-6,16H,4,15H2,1H3
InChIKeyKXJOXNIIUCJXEN-UHFFFAOYSA-N
XLogP3.02
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.02
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

2-amino-5-bromo-4-fluoro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 106492166
3-amino-5-fluoro-4-methyl-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
CID 116792020
2-amino-5-bromo-4-fluoro-N-[(6-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 106491747
2,3-difluoro-5-(hydroxymethyl)-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
CID 105117623
2-amino-5-bromo-4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106491569
2-amino-5-bromo-N-[2-(dimethylamino)propyl]-4-fluorobenzenesulfonamide
CID 106491580
ethyl 3-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate
CID 106491697
2-amino-5-bromo-4-fluoro-N-(4-hydroxy-2-methylbutyl)benzenesulfonamide
CID 106491894
2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 106491434
2-amino-5-bromo-4-fluoro-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 106492061
2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106491943
4-bromo-5-fluoro-2-methylsulfonylaniline
CID 116736764

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-4-fluoro-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-5-bromo-4-fluoro-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide (CID 106491931) is 2-amino-5-bromo-4-fluoro-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-5-bromo-4-fluoro-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-5-bromo-4-fluoro-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide is Cc1cscc1CNS(=O)(=O)c1cc(Br)c(F)cc1N.
What is the InChIKey of 2-amino-5-bromo-4-fluoro-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide?
The InChIKey is KXJOXNIIUCJXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2S2/c1-7-5-19-6-8(7)4-16-20(17,18)12-2-9(13)10(14)3-11(12)15/h2-3,5-6,16H,4,15H2,1H3.
What are the key properties of 2-amino-5-bromo-4-fluoro-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide?
2-amino-5-bromo-4-fluoro-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide has a molecular weight of 379.28 g/mol, XLogP of 3.02, 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-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106491931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).