2-[2-[2-(benzenesulfonamido)ethylamino]-1-phenylethoxy]-2-oxoacetic acid

C18H20N2O6S — CID 70627606

IUPAC2-[2-[2-(benzenesulfonamido)ethylamino]-1-phenylethoxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)OC(CNCCNS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20N2O6S/c21-17(22)18(23)26-16(14-7-3-1-4-8-14)13-19-11-12-20-27(24,25)15-9-5-2-6-10-15/h1-10,16,19-20H,11-13H2,(H,21,22)
InChIKeyKKBIAPWGZHCANS-UHFFFAOYSA-N
MW392.43 g/mol
LogP0.92
Rot. Bonds9

About 2-[2-[2-(benzenesulfonamido)ethylamino]-1-phenylethoxy]-2-oxoacetic acid

2-[2-[2-(benzenesulfonamido)ethylamino]-1-phenylethoxy]-2-oxoacetic acid (PubChem CID 70627606) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[2-[2-(benzenesulfonamido)ethylamino]-1-phenylethoxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[2-(benzenesulfonamido)ethylamino]-1-phenylethoxy]-2-oxoacetic acid
PubChem CID70627606
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name2-[2-[2-(benzenesulfonamido)ethylamino]-1-phenylethoxy]-2-oxoacetic acid
SMILESO=C(O)C(=O)OC(CNCCNS(=O)(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H20N2O6S/c21-17(22)18(23)26-16(14-7-3-1-4-8-14)13-19-11-12-20-27(24,25)15-9-5-2-6-10-15/h1-10,16,19-20H,11-13H2,(H,21,22)
InChIKeyKKBIAPWGZHCANS-UHFFFAOYSA-N
XLogP0.92
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(benzenesulfonamido)ethylamino]ethyl]benzenesulfonamide
CID 58729757
[(1R)-2-(benzenesulfonamido)-1-phenylethyl] 2,2,2-trichloroacetate
CID 2325808
(2S)-4-(benzenesulfonamido)-2-bromobutanoic acid
CID 131850599
methyl 3-(benzenesulfonamido)-2-hydroxypropanoate
CID 103878768
4-[3-(benzenesulfonamido)-1-phenoxypropyl]benzoic acid
CID 90733848
(2R)-2-amino-N-[2-(benzenesulfonamido)ethyl]propanamide
CID 119279110
N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide
CID 13030966
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
N-[2-(benzenesulfonamido)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 166199176
2-amino-N-[2-(benzenesulfonamido)ethyl]-3-methylpentanamide
CID 119704272
benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4043289
(2S)-2-amino-N-[2-(benzenesulfonamido)ethyl]-4-methylpentanamide;hydrochloride
CID 119704283

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(benzenesulfonamido)ethylamino]-1-phenylethoxy]-2-oxoacetic acid?
The IUPAC name of 2-[2-[2-(benzenesulfonamido)ethylamino]-1-phenylethoxy]-2-oxoacetic acid (CID 70627606) is 2-[2-[2-(benzenesulfonamido)ethylamino]-1-phenylethoxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[2-(benzenesulfonamido)ethylamino]-1-phenylethoxy]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[2-(benzenesulfonamido)ethylamino]-1-phenylethoxy]-2-oxoacetic acid is O=C(O)C(=O)OC(CNCCNS(=O)(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-[2-(benzenesulfonamido)ethylamino]-1-phenylethoxy]-2-oxoacetic acid?
The InChIKey is KKBIAPWGZHCANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c21-17(22)18(23)26-16(14-7-3-1-4-8-14)13-19-11-12-20-27(24,25)15-9-5-2-6-10-15/h1-10,16,19-20H,11-13H2,(H,21,22).
What are the key properties of 2-[2-[2-(benzenesulfonamido)ethylamino]-1-phenylethoxy]-2-oxoacetic acid?
2-[2-[2-(benzenesulfonamido)ethylamino]-1-phenylethoxy]-2-oxoacetic acid has a molecular weight of 392.43 g/mol, XLogP of 0.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(benzenesulfonamido)ethylamino]-1-phenylethoxy]-2-oxoacetic acid is sourced from PubChem (CID 70627606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).