2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide

C12H12BrFN2O2S2 — CID 106035109

IUPAC2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide
SMILESNc1cc(F)ccc1S(=O)(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C12H12BrFN2O2S2/c13-12-4-2-9(19-12)5-6-16-20(17,18)11-3-1-8(14)7-10(11)15/h1-4,7,16H,5-6,15H2
InChIKeyZREBSHWWJXCKEG-UHFFFAOYSA-N
MW379.28 g/mol
LogP2.75
Rot. Bonds5

About 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide

2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide (PubChem CID 106035109) has the molecular formula C12H12BrFN2O2S2 and a molecular weight of 379.28 g/mol. Its IUPAC name is 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide
PubChem CID106035109
Molecular FormulaC12H12BrFN2O2S2
Molecular Weight379.28 g/mol
Exact Mass377.95
IUPAC Name2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide
SMILESNc1cc(F)ccc1S(=O)(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C12H12BrFN2O2S2/c13-12-4-2-9(19-12)5-6-16-20(17,18)11-3-1-8(14)7-10(11)15/h1-4,7,16H,5-6,15H2
InChIKeyZREBSHWWJXCKEG-UHFFFAOYSA-N
XLogP2.75
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 52.75
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-N-[(5-bromothiophen-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 61127561
5-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-2,3-difluorobenzenesulfonamide
CID 106035077
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylbenzenesulfonamide
CID 106035146
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide
CID 106035121
2-amino-4-fluoro-N-[2-(furan-2-yl)ethyl]benzenesulfonamide
CID 61128180
5-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-2-ethylbenzenesulfonamide
CID 106035162
5-bromo-N-[2-(5-bromothiophen-2-yl)ethyl]-2-methylbenzenesulfonamide
CID 103606955
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide
CID 106035186
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]benzenesulfonamide
CID 104868385
2-amino-N-[(5-ethylthiophen-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 106006794
2-amino-4-fluoro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64518578
4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3-methoxybenzenesulfonamide
CID 106035151

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide (CID 106035109) is 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide is Nc1cc(F)ccc1S(=O)(=O)NCCc1ccc(Br)s1.
What is the InChIKey of 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is ZREBSHWWJXCKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2S2/c13-12-4-2-9(19-12)5-6-16-20(17,18)11-3-1-8(14)7-10(11)15/h1-4,7,16H,5-6,15H2.
What are the key properties of 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide?
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 379.28 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 106035109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).