4-bromo-2,6-dimethylbenzenesulfonyl chloride;4-bromo-N-(2-hydroxyethyl)-N,2,6-trimethylbenzenesulfonamide;2-(methylamino)ethanol

C22H33Br2ClN2O6S2 — CID 157486846

IUPAC4-bromo-2,6-dimethylbenzenesulfonyl chloride;4-bromo-N-(2-hydroxyethyl)-N,2,6-trimethylbenzenesulfonamide;2-(methylamino)ethanol
SMILESCNCCO.Cc1cc(Br)cc(C)c1S(=O)(=O)Cl.Cc1cc(Br)cc(C)c1S(=O)(=O)N(C)CCO
InChIInChI=1S/C11H16BrNO3S.C8H8BrClO2S.C3H9NO/c1-8-6-10(12)7-9(2)11(8)17(15,16)13(3)4-5-14;1-5-3-7(9)4-6(2)8(5)13(10,11)12;1-4-2-3-5/h6-7,14H,4-5H2,1-3H3;3-4H,1-2H3;4-5H,2-3H2,1H3
InChIKeyBWUXFKUIABYBPA-UHFFFAOYSA-N
MW680.91 g/mol
LogP3.87
Rot. Bonds7

About 4-bromo-2,6-dimethylbenzenesulfonyl chloride;4-bromo-N-(2-hydroxyethyl)-N,2,6-trimethylbenzenesulfonamide;2-(methylamino)ethanol

4-bromo-2,6-dimethylbenzenesulfonyl chloride;4-bromo-N-(2-hydroxyethyl)-N,2,6-trimethylbenzenesulfonamide;2-(methylamino)ethanol (PubChem CID 157486846) has the molecular formula C22H33Br2ClN2O6S2 and a molecular weight of 680.91 g/mol. Its IUPAC name is 4-bromo-2,6-dimethylbenzenesulfonyl chloride;4-bromo-N-(2-hydroxyethyl)-N,2,6-trimethylbenzenesulfonamide;2-(methylamino)ethanol.

Molecular Properties

Compound Name4-bromo-2,6-dimethylbenzenesulfonyl chloride;4-bromo-N-(2-hydroxyethyl)-N,2,6-trimethylbenzenesulfonamide;2-(methylamino)ethanol
PubChem CID157486846
Molecular FormulaC22H33Br2ClN2O6S2
Molecular Weight680.91 g/mol
Exact Mass677.98
IUPAC Name4-bromo-2,6-dimethylbenzenesulfonyl chloride;4-bromo-N-(2-hydroxyethyl)-N,2,6-trimethylbenzenesulfonamide;2-(methylamino)ethanol
SMILESCNCCO.Cc1cc(Br)cc(C)c1S(=O)(=O)Cl.Cc1cc(Br)cc(C)c1S(=O)(=O)N(C)CCO
InChIInChI=1S/C11H16BrNO3S.C8H8BrClO2S.C3H9NO/c1-8-6-10(12)7-9(2)11(8)17(15,16)13(3)4-5-14;1-5-3-7(9)4-6(2)8(5)13(10,11)12;1-4-2-3-5/h6-7,14H,4-5H2,1-3H3;3-4H,1-2H3;4-5H,2-3H2,1H3
InChIKeyBWUXFKUIABYBPA-UHFFFAOYSA-N
XLogP3.87
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.91
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dimethylbenzenesulfonyl chloride;4-bromo-N-(2-hydroxyethyl)-N,2,6-trimethylbenzenesulfonamide;2-(methylamino)ethanol?
The IUPAC name of 4-bromo-2,6-dimethylbenzenesulfonyl chloride;4-bromo-N-(2-hydroxyethyl)-N,2,6-trimethylbenzenesulfonamide;2-(methylamino)ethanol (CID 157486846) is 4-bromo-2,6-dimethylbenzenesulfonyl chloride;4-bromo-N-(2-hydroxyethyl)-N,2,6-trimethylbenzenesulfonamide;2-(methylamino)ethanol.
What is the SMILES notation for 4-bromo-2,6-dimethylbenzenesulfonyl chloride;4-bromo-N-(2-hydroxyethyl)-N,2,6-trimethylbenzenesulfonamide;2-(methylamino)ethanol?
The canonical SMILES for 4-bromo-2,6-dimethylbenzenesulfonyl chloride;4-bromo-N-(2-hydroxyethyl)-N,2,6-trimethylbenzenesulfonamide;2-(methylamino)ethanol is CNCCO.Cc1cc(Br)cc(C)c1S(=O)(=O)Cl.Cc1cc(Br)cc(C)c1S(=O)(=O)N(C)CCO.
What is the InChIKey of 4-bromo-2,6-dimethylbenzenesulfonyl chloride;4-bromo-N-(2-hydroxyethyl)-N,2,6-trimethylbenzenesulfonamide;2-(methylamino)ethanol?
The InChIKey is BWUXFKUIABYBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO3S.C8H8BrClO2S.C3H9NO/c1-8-6-10(12)7-9(2)11(8)17(15,16)13(3)4-5-14;1-5-3-7(9)4-6(2)8(5)13(10,11)12;1-4-2-3-5/h6-7,14H,4-5H2,1-3H3;3-4H,1-2H3;4-5H,2-3H2,1H3.
What are the key properties of 4-bromo-2,6-dimethylbenzenesulfonyl chloride;4-bromo-N-(2-hydroxyethyl)-N,2,6-trimethylbenzenesulfonamide;2-(methylamino)ethanol?
4-bromo-2,6-dimethylbenzenesulfonyl chloride;4-bromo-N-(2-hydroxyethyl)-N,2,6-trimethylbenzenesulfonamide;2-(methylamino)ethanol has a molecular weight of 680.91 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dimethylbenzenesulfonyl chloride;4-bromo-N-(2-hydroxyethyl)-N,2,6-trimethylbenzenesulfonamide;2-(methylamino)ethanol is sourced from PubChem (CID 157486846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).