N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]ethanesulfonamide

C9H15BrN2O2S2 — CID 115595227

IUPACN-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNCc1csc(Br)c1
InChIInChI=1S/C9H15BrN2O2S2/c1-2-16(13,14)12-4-3-11-6-8-5-9(10)15-7-8/h5,7,11-12H,2-4,6H2,1H3
InChIKeyWKFQSKQXLZSUQX-UHFFFAOYSA-N
MW327.27 g/mol
LogP1.54
Rot. Bonds7

About N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]ethanesulfonamide

N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]ethanesulfonamide (PubChem CID 115595227) has the molecular formula C9H15BrN2O2S2 and a molecular weight of 327.27 g/mol. Its IUPAC name is N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]ethanesulfonamide
PubChem CID115595227
Molecular FormulaC9H15BrN2O2S2
Molecular Weight327.27 g/mol
Exact Mass325.98
IUPAC NameN-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCCNCc1csc(Br)c1
InChIInChI=1S/C9H15BrN2O2S2/c1-2-16(13,14)12-4-3-11-6-8-5-9(10)15-7-8/h5,7,11-12H,2-4,6H2,1H3
InChIKeyWKFQSKQXLZSUQX-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

N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 61020534
N-[(5-bromothiophen-3-yl)methyl]-2-ethylsulfinylethanamine
CID 115632267
N-[2-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]ethanesulfonamide
CID 115595237
N-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]ethanesulfonamide
CID 86793085
4-[(5-bromothiophen-3-yl)methylamino]butanoic acid
CID 43473757
3-[(5-bromothiophen-3-yl)methylamino]-N-butan-2-ylpropanamide
CID 54893334
2-[(5-bromothiophen-3-yl)methylamino]acetonitrile
CID 130688668
methyl 2-[(5-bromothiophen-3-yl)methylamino]acetate
CID 43646902
N-[(5-bromothiophen-3-yl)methyl]-2-(4-fluorophenyl)ethanamine
CID 43431893
N-[(5-bromothiophen-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62198261
4-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]phenol
CID 61238208
3-[[(5-bromothiophen-3-yl)methylamino]methyl]benzenesulfonamide
CID 54927129

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]ethanesulfonamide?
The IUPAC name of N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]ethanesulfonamide (CID 115595227) is N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]ethanesulfonamide is CCS(=O)(=O)NCCNCc1csc(Br)c1.
What is the InChIKey of N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]ethanesulfonamide?
The InChIKey is WKFQSKQXLZSUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O2S2/c1-2-16(13,14)12-4-3-11-6-8-5-9(10)15-7-8/h5,7,11-12H,2-4,6H2,1H3.
What are the key properties of N-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]ethanesulfonamide?
N-[2-[(5-bromothiophen-3-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-[(5-bromothiophen-3-yl)methylamino]ethyl]ethanesulfonamide is sourced from PubChem (CID 115595227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).