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

C9H15BrN2O2S2 — CID 86793085

IUPACN-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNCc1sccc1Br
InChIInChI=1S/C9H15BrN2O2S2/c1-2-16(13,14)12-5-4-11-7-9-8(10)3-6-15-9/h3,6,11-12H,2,4-5,7H2,1H3
InChIKeyGETSWIFAABIUIM-UHFFFAOYSA-N
MW327.27 g/mol
LogP1.54
Rot. Bonds7

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

N-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]ethanesulfonamide (PubChem CID 86793085) has the molecular formula C9H15BrN2O2S2 and a molecular weight of 327.27 g/mol. Its IUPAC name is N-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]ethanesulfonamide
PubChem CID86793085
Molecular FormulaC9H15BrN2O2S2
Molecular Weight327.27 g/mol
Exact Mass325.98
IUPAC NameN-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNCc1sccc1Br
InChIInChI=1S/C9H15BrN2O2S2/c1-2-16(13,14)12-5-4-11-7-9-8(10)3-6-15-9/h3,6,11-12H,2,4-5,7H2,1H3
InChIKeyGETSWIFAABIUIM-UHFFFAOYSA-N
XLogP1.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 51.54
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-bromothiophen-2-yl)methylamino]ethanesulfonamide
CID 115379860
N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]ethanesulfonamide
CID 115595227
3-[(3-bromothiophen-2-yl)methylamino]-N,N-diethylpropanamide
CID 115380150
methyl 2-[(3-bromothiophen-2-yl)methylsulfamoyl]acetate
CID 78996186
5-[(3-bromothiophen-2-yl)methylamino]pentan-2-ol
CID 107267901
3-[[(3-bromothiophen-2-yl)methylamino]methyl]pentan-3-ol
CID 65111901
N-[(3-bromothiophen-2-yl)methyl]azepane-1-sulfonamide
CID 78983748
2-[(3-aminothiophen-2-yl)methylamino]-N-ethylethanesulfonamide
CID 106334703
N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 79471456
N-[(3-bromothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103080825
N-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 115379805
2-[(3-ethylthiophen-2-yl)methylamino]ethanesulfonamide
CID 114385097

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]ethanesulfonamide (CID 86793085) is N-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCNCc1sccc1Br.
What is the InChIKey of N-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]ethanesulfonamide?
The InChIKey is GETSWIFAABIUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O2S2/c1-2-16(13,14)12-5-4-11-7-9-8(10)3-6-15-9/h3,6,11-12H,2,4-5,7H2,1H3.
What are the key properties of N-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]ethanesulfonamide?
N-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]ethanesulfonamide has a molecular weight of 327.27 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]ethanesulfonamide is sourced from PubChem (CID 86793085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).