2-[2-(3-bromophenyl)sulfonylethyl-prop-2-enylamino]ethanol

C13H18BrNO3S — CID 111858371

IUPAC2-[2-(3-bromophenyl)sulfonylethyl-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)CCS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO3S/c1-2-6-15(7-9-16)8-10-19(17,18)13-5-3-4-12(14)11-13/h2-5,11,16H,1,6-10H2
InChIKeyXOXHFJAWMFYHEM-UHFFFAOYSA-N
MW348.26 g/mol
LogP1.70
Rot. Bonds8

About 2-[2-(3-bromophenyl)sulfonylethyl-prop-2-enylamino]ethanol

2-[2-(3-bromophenyl)sulfonylethyl-prop-2-enylamino]ethanol (PubChem CID 111858371) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)sulfonylethyl-prop-2-enylamino]ethanol.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)sulfonylethyl-prop-2-enylamino]ethanol
PubChem CID111858371
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name2-[2-(3-bromophenyl)sulfonylethyl-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)CCS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO3S/c1-2-6-15(7-9-16)8-10-19(17,18)13-5-3-4-12(14)11-13/h2-5,11,16H,1,6-10H2
InChIKeyXOXHFJAWMFYHEM-UHFFFAOYSA-N
XLogP1.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(benzenesulfonyl)ethyl-prop-2-enylamino]ethanol
CID 111423426
3-(3-bromophenyl)sulfonyl-N,N-dimethylpropan-1-amine
CID 58531760
3-[[2-hydroxyethyl(prop-2-enyl)amino]methyl]-N,N-dimethylbenzenesulfonamide
CID 111423094
1-bromo-3-(2-phenylethylsulfonyl)benzene
CID 67134245
4-[2-[2-hydroxyethyl(prop-2-enyl)amino]ethyl]benzenesulfonamide
CID 111423438
3-bromo-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 3702166
1-bromo-3-(3-fluoropropylsulfonyl)benzene
CID 84715101
N-[2-(3-bromophenyl)sulfonylethyl]-2-methylpropan-2-amine
CID 64675828
2-[(2,6-difluorophenyl)methyl-prop-2-enylamino]ethanol
CID 115883250
2-[2-(3-bromophenyl)sulfonylethyl-cyclopropylamino]propanoic acid
CID 122100520
N-(4-bromo-2-fluorophenyl)-3-[2-hydroxyethyl(prop-2-enyl)amino]propanamide
CID 111423200
2-[4-[4-(3-bromophenyl)sulfonylbutyl]phenyl]acetic acid
CID 14442101

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)sulfonylethyl-prop-2-enylamino]ethanol?
The IUPAC name of 2-[2-(3-bromophenyl)sulfonylethyl-prop-2-enylamino]ethanol (CID 111858371) is 2-[2-(3-bromophenyl)sulfonylethyl-prop-2-enylamino]ethanol.
What is the SMILES notation for 2-[2-(3-bromophenyl)sulfonylethyl-prop-2-enylamino]ethanol?
The canonical SMILES for 2-[2-(3-bromophenyl)sulfonylethyl-prop-2-enylamino]ethanol is C=CCN(CCO)CCS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenyl)sulfonylethyl-prop-2-enylamino]ethanol?
The InChIKey is XOXHFJAWMFYHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-2-6-15(7-9-16)8-10-19(17,18)13-5-3-4-12(14)11-13/h2-5,11,16H,1,6-10H2.
What are the key properties of 2-[2-(3-bromophenyl)sulfonylethyl-prop-2-enylamino]ethanol?
2-[2-(3-bromophenyl)sulfonylethyl-prop-2-enylamino]ethanol has a molecular weight of 348.26 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)sulfonylethyl-prop-2-enylamino]ethanol is sourced from PubChem (CID 111858371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).