2-[2-[(4-bromo-2,6-dimethylphenyl)sulfonyl-ethylamino]ethoxy]acetic acid

C14H20BrNO5S — CID 147385198

IUPAC2-[2-[(4-bromo-2,6-dimethylphenyl)sulfonyl-ethylamino]ethoxy]acetic acid
SMILESCCN(CCOCC(=O)O)S(=O)(=O)c1c(C)cc(Br)cc1C
InChIInChI=1S/C14H20BrNO5S/c1-4-16(5-6-21-9-13(17)18)22(19,20)14-10(2)7-12(15)8-11(14)3/h7-8H,4-6,9H2,1-3H3,(H,17,18)
InChIKeyDLTKQUTXVNLLGM-UHFFFAOYSA-N
MW394.29 g/mol
LogP2.18
Rot. Bonds8

About 2-[2-[(4-bromo-2,6-dimethylphenyl)sulfonyl-ethylamino]ethoxy]acetic acid

2-[2-[(4-bromo-2,6-dimethylphenyl)sulfonyl-ethylamino]ethoxy]acetic acid (PubChem CID 147385198) has the molecular formula C14H20BrNO5S and a molecular weight of 394.29 g/mol. Its IUPAC name is 2-[2-[(4-bromo-2,6-dimethylphenyl)sulfonyl-ethylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromo-2,6-dimethylphenyl)sulfonyl-ethylamino]ethoxy]acetic acid
PubChem CID147385198
Molecular FormulaC14H20BrNO5S
Molecular Weight394.29 g/mol
Exact Mass393.02
IUPAC Name2-[2-[(4-bromo-2,6-dimethylphenyl)sulfonyl-ethylamino]ethoxy]acetic acid
SMILESCCN(CCOCC(=O)O)S(=O)(=O)c1c(C)cc(Br)cc1C
InChIInChI=1S/C14H20BrNO5S/c1-4-16(5-6-21-9-13(17)18)22(19,20)14-10(2)7-12(15)8-11(14)3/h7-8H,4-6,9H2,1-3H3,(H,17,18)
InChIKeyDLTKQUTXVNLLGM-UHFFFAOYSA-N
XLogP2.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol
CID 143873788
4-[ethyl-(2,4,6-trimethylphenyl)sulfonylamino]butanamide
CID 69170687
N-ethyl-N-(3-hydroxypropyl)-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 115755468
4-amino-N-butyl-N-ethyl-2,6-dimethylbenzenesulfonamide
CID 79589441
N-[2-(dimethylamino)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;ethane
CID 143534378
4-bromo-N-[2-(2-bromoethoxy)ethyl]-N-ethylbenzenesulfonamide
CID 114263617
2-[2-[benzenesulfonyl(benzyl)amino]ethoxy]acetic acid
CID 154080670
N,N-diethyl-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 60754894
2,4-dibromo-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 63691305
N-ethyl-4-hydrazinyl-N-(2-hydroxyethyl)-2,6-dimethylbenzenesulfonamide
CID 107327891
N-[4-[4-[4-[4-aminobutyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl-(2,4,6-trimethylphenyl)sulfonylamino]butyl]-N-ethyl-2,4,6-trimethylbenzenesulfonamide
CID 11115779
N-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate
CID 159188297

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-2,6-dimethylphenyl)sulfonyl-ethylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(4-bromo-2,6-dimethylphenyl)sulfonyl-ethylamino]ethoxy]acetic acid (CID 147385198) is 2-[2-[(4-bromo-2,6-dimethylphenyl)sulfonyl-ethylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromo-2,6-dimethylphenyl)sulfonyl-ethylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(4-bromo-2,6-dimethylphenyl)sulfonyl-ethylamino]ethoxy]acetic acid is CCN(CCOCC(=O)O)S(=O)(=O)c1c(C)cc(Br)cc1C.
What is the InChIKey of 2-[2-[(4-bromo-2,6-dimethylphenyl)sulfonyl-ethylamino]ethoxy]acetic acid?
The InChIKey is DLTKQUTXVNLLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO5S/c1-4-16(5-6-21-9-13(17)18)22(19,20)14-10(2)7-12(15)8-11(14)3/h7-8H,4-6,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-[(4-bromo-2,6-dimethylphenyl)sulfonyl-ethylamino]ethoxy]acetic acid?
2-[2-[(4-bromo-2,6-dimethylphenyl)sulfonyl-ethylamino]ethoxy]acetic acid has a molecular weight of 394.29 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-2,6-dimethylphenyl)sulfonyl-ethylamino]ethoxy]acetic acid is sourced from PubChem (CID 147385198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).