2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide

C8H12Br2N2O2S2 — CID 106333932

IUPAC2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1cc(Br)c(Br)s1
InChIInChI=1S/C8H12Br2N2O2S2/c1-11-16(13,14)3-2-12-5-6-4-7(9)8(10)15-6/h4,11-12H,2-3,5H2,1H3
InChIKeyVEXWVNJJGBYDLJ-UHFFFAOYSA-N
MW392.14 g/mol
LogP1.91
Rot. Bonds6

About 2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide

2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide (PubChem CID 106333932) has the molecular formula C8H12Br2N2O2S2 and a molecular weight of 392.14 g/mol. Its IUPAC name is 2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide
PubChem CID106333932
Molecular FormulaC8H12Br2N2O2S2
Molecular Weight392.14 g/mol
Exact Mass389.87
IUPAC Name2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1cc(Br)c(Br)s1
InChIInChI=1S/C8H12Br2N2O2S2/c1-11-16(13,14)3-2-12-5-6-4-7(9)8(10)15-6/h4,11-12H,2-3,5H2,1H3
InChIKeyVEXWVNJJGBYDLJ-UHFFFAOYSA-N
XLogP1.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.14
LogP ≤ 51.91
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

N-[(4,5-dibromothiophen-2-yl)methyl]-2-methoxyethanamine
CID 80536287
N-[(4,5-dibromothiophen-2-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 102835841
2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide
CID 102675065
4-[2-[(4,5-dibromothiophen-2-yl)methylamino]ethyl]benzenesulfonamide
CID 102835092
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide
CID 102674833
2-[(3,5-dibromo-2-pyridinyl)methylamino]-N-methylethanesulfonamide
CID 102680182
2-cyclopropyl-N-[(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 102836218
N-[(4,5-dibromothiophen-2-yl)methyl]-3-ethoxypropan-1-amine
CID 102830644
N-[(4,5-dibromothiophen-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 102835730
N-[(4,5-dibromothiophen-2-yl)methyl]-2-phenylethanamine
CID 102830487
N-[(4,5-dibromothiophen-2-yl)methyl]-3-propan-2-yloxypropan-1-amine
CID 102831295
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 102834762

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide?
The IUPAC name of 2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide (CID 106333932) is 2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide?
The canonical SMILES for 2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide is CNS(=O)(=O)CCNCc1cc(Br)c(Br)s1.
What is the InChIKey of 2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide?
The InChIKey is VEXWVNJJGBYDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Br2N2O2S2/c1-11-16(13,14)3-2-12-5-6-4-7(9)8(10)15-6/h4,11-12H,2-3,5H2,1H3.
What are the key properties of 2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide?
2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide has a molecular weight of 392.14 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide is sourced from PubChem (CID 106333932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).