2-(2-aminoethoxy)ethanol;3-bromobenzenesulfonyl chloride;3-bromo-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide

C20H29Br2ClN2O8S2 — CID 160861849

IUPAC2-(2-aminoethoxy)ethanol;3-bromobenzenesulfonyl chloride;3-bromo-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide
SMILESNCCOCCO.O=S(=O)(Cl)c1cccc(Br)c1.O=S(=O)(NCCOCCO)c1cccc(Br)c1
InChIInChI=1S/C10H14BrNO4S.C6H4BrClO2S.C4H11NO2/c11-9-2-1-3-10(8-9)17(14,15)12-4-6-16-7-5-13;7-5-2-1-3-6(4-5)11(8,9)10;5-1-3-7-4-2-6/h1-3,8,12-13H,4-7H2;1-4H;6H,1-5H2
InChIKeySKPBTEJLPKFLTG-UHFFFAOYSA-N
MW684.85 g/mol
LogP2.07
Rot. Bonds12

About 2-(2-aminoethoxy)ethanol;3-bromobenzenesulfonyl chloride;3-bromo-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide

2-(2-aminoethoxy)ethanol;3-bromobenzenesulfonyl chloride;3-bromo-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide (PubChem CID 160861849) has the molecular formula C20H29Br2ClN2O8S2 and a molecular weight of 684.85 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethanol;3-bromobenzenesulfonyl chloride;3-bromo-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-(2-aminoethoxy)ethanol;3-bromobenzenesulfonyl chloride;3-bromo-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide
PubChem CID160861849
Molecular FormulaC20H29Br2ClN2O8S2
Molecular Weight684.85 g/mol
Exact Mass681.94
IUPAC Name2-(2-aminoethoxy)ethanol;3-bromobenzenesulfonyl chloride;3-bromo-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide
SMILESNCCOCCO.O=S(=O)(Cl)c1cccc(Br)c1.O=S(=O)(NCCOCCO)c1cccc(Br)c1
InChIInChI=1S/C10H14BrNO4S.C6H4BrClO2S.C4H11NO2/c11-9-2-1-3-10(8-9)17(14,15)12-4-6-16-7-5-13;7-5-2-1-3-6(4-5)11(8,9)10;5-1-3-7-4-2-6/h1-3,8,12-13H,4-7H2;1-4H;6H,1-5H2
InChIKeySKPBTEJLPKFLTG-UHFFFAOYSA-N
XLogP2.07
TPSA165.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.85
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-3-bromobenzenesulfonamide;hydrochloride
CID 119960213
3-N-[2-(2-hydroxyethoxy)ethyl]benzene-1,3-disulfonamide
CID 62497976
N-[2-(2-aminoethoxy)ethyl]-3-fluorobenzenesulfonamide
CID 55243530
2-[(3-bromophenyl)sulfonylamino]ethyl carbamate
CID 83204442
N-[2-(2-aminoethoxy)ethyl]benzenesulfonamide
CID 63766574
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]benzoic acid
CID 62499277
3-(2-methoxyethylsulfamoyl)benzenesulfonyl chloride
CID 18071474
3-[(3-bromophenyl)sulfonylamino]propanamide
CID 60639037
3-(2-propan-2-yloxyethylsulfamoyl)benzenesulfonyl chloride
CID 104761565
N-[2-(2-bromoethoxy)ethyl]-3-chlorobenzenesulfonamide
CID 114296046
3-bromo-N-[2-(4-chlorophenyl)ethyl]benzenesulfonamide
CID 7514376
3-amino-5-fluoro-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide
CID 63322367

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)ethanol;3-bromobenzenesulfonyl chloride;3-bromo-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide?
The IUPAC name of 2-(2-aminoethoxy)ethanol;3-bromobenzenesulfonyl chloride;3-bromo-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide (CID 160861849) is 2-(2-aminoethoxy)ethanol;3-bromobenzenesulfonyl chloride;3-bromo-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-(2-aminoethoxy)ethanol;3-bromobenzenesulfonyl chloride;3-bromo-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 2-(2-aminoethoxy)ethanol;3-bromobenzenesulfonyl chloride;3-bromo-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide is NCCOCCO.O=S(=O)(Cl)c1cccc(Br)c1.O=S(=O)(NCCOCCO)c1cccc(Br)c1.
What is the InChIKey of 2-(2-aminoethoxy)ethanol;3-bromobenzenesulfonyl chloride;3-bromo-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide?
The InChIKey is SKPBTEJLPKFLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO4S.C6H4BrClO2S.C4H11NO2/c11-9-2-1-3-10(8-9)17(14,15)12-4-6-16-7-5-13;7-5-2-1-3-6(4-5)11(8,9)10;5-1-3-7-4-2-6/h1-3,8,12-13H,4-7H2;1-4H;6H,1-5H2.
What are the key properties of 2-(2-aminoethoxy)ethanol;3-bromobenzenesulfonyl chloride;3-bromo-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide?
2-(2-aminoethoxy)ethanol;3-bromobenzenesulfonyl chloride;3-bromo-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide has a molecular weight of 684.85 g/mol, XLogP of 2.07, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)ethanol;3-bromobenzenesulfonyl chloride;3-bromo-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 160861849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).