2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide

C7H11BrN2O2S2 — CID 115379860

IUPAC2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide
SMILESNS(=O)(=O)CCNCc1sccc1Br
InChIInChI=1S/C7H11BrN2O2S2/c8-6-1-3-13-7(6)5-10-2-4-14(9,11)12/h1,3,10H,2,4-5H2,(H2,9,11,12)
InChIKeyHHGLVUUDQYONKZ-UHFFFAOYSA-N
MW299.22 g/mol
LogP0.89
Rot. Bonds5

About 2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide

2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide (PubChem CID 115379860) has the molecular formula C7H11BrN2O2S2 and a molecular weight of 299.22 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide
PubChem CID115379860
Molecular FormulaC7H11BrN2O2S2
Molecular Weight299.22 g/mol
Exact Mass297.94
IUPAC Name2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide
SMILESNS(=O)(=O)CCNCc1sccc1Br
InChIInChI=1S/C7H11BrN2O2S2/c8-6-1-3-13-7(6)5-10-2-4-14(9,11)12/h1,3,10H,2,4-5H2,(H2,9,11,12)
InChIKeyHHGLVUUDQYONKZ-UHFFFAOYSA-N
XLogP0.89
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3-ethylthiophen-2-yl)methylamino]ethanesulfonamide
CID 114385097
N-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]ethanesulfonamide
CID 86793085
2-[1-(aminomethyl)cyclobutyl]-N-[(3-bromothiophen-2-yl)methyl]ethanamine
CID 81171043
N-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 115379805
N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 62639959
2-amino-3-[(3-bromothiophen-2-yl)methylamino]benzenesulfonamide
CID 112674999
3-[(3-bromothiophen-2-yl)methylamino]-N,N-diethylpropanamide
CID 115380150
5-[(3-bromothiophen-2-yl)methylamino]pentan-2-ol
CID 107267901
3-[[(3-bromothiophen-2-yl)methylamino]methyl]pentan-3-ol
CID 65111901
2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]benzoic acid
CID 113425620
N-[(3-bromothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103080825
2-[(3-aminothiophen-2-yl)methylamino]-N-ethylethanesulfonamide
CID 106334703

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide (CID 115379860) is 2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide is NS(=O)(=O)CCNCc1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide?
The InChIKey is HHGLVUUDQYONKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2O2S2/c8-6-1-3-13-7(6)5-10-2-4-14(9,11)12/h1,3,10H,2,4-5H2,(H2,9,11,12).
What are the key properties of 2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide?
2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide has a molecular weight of 299.22 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide is sourced from PubChem (CID 115379860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).