2-[2-(4-acetamidoanilino)-2-oxoethoxy]ethyl benzenesulfonate

C18H20N2O6S — CID 151096229

IUPAC2-[2-(4-acetamidoanilino)-2-oxoethoxy]ethyl benzenesulfonate
SMILESCC(=O)Nc1ccc(NC(=O)COCCOS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20N2O6S/c1-14(21)19-15-7-9-16(10-8-15)20-18(22)13-25-11-12-26-27(23,24)17-5-3-2-4-6-17/h2-10H,11-13H2,1H3,(H,19,21)(H,20,22)
InChIKeyMNDZTBSZEHBLIN-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.01
Rot. Bonds9

About 2-[2-(4-acetamidoanilino)-2-oxoethoxy]ethyl benzenesulfonate

2-[2-(4-acetamidoanilino)-2-oxoethoxy]ethyl benzenesulfonate (PubChem CID 151096229) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[2-(4-acetamidoanilino)-2-oxoethoxy]ethyl benzenesulfonate.

Molecular Properties

Compound Name2-[2-(4-acetamidoanilino)-2-oxoethoxy]ethyl benzenesulfonate
PubChem CID151096229
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name2-[2-(4-acetamidoanilino)-2-oxoethoxy]ethyl benzenesulfonate
SMILESCC(=O)Nc1ccc(NC(=O)COCCOS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C18H20N2O6S/c1-14(21)19-15-7-9-16(10-8-15)20-18(22)13-25-11-12-26-27(23,24)17-5-3-2-4-6-17/h2-10H,11-13H2,1H3,(H,19,21)(H,20,22)
InChIKeyMNDZTBSZEHBLIN-UHFFFAOYSA-N
XLogP2.01
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-2-(2-aminoethoxy)acetamide
CID 79463401
ethyl 4-acetamidobenzenesulfonate
CID 91726392
N-(4-acetamidophenyl)-3-(benzenesulfonyl)propanamide
CID 17310102
N-(4-acetamidophenyl)-2-phenoxyacetamide
CID 675023
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927755
2-[2-[2-oxo-2-(phenylmethoxyamino)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 132558174
(2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate
CID 9067779
2-[[2-(benzenesulfonyloxy)acetyl]amino]benzoic acid
CID 163642514
(2-anilino-2-oxoethyl) 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 7826786
2-(2-methylpropoxy)ethyl benzenesulfonate
CID 139894281
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
N-[2-[(4-acetamidophenyl)sulfonylamino]ethyl]-2-(2-methoxyethoxy)acetamide
CID 108574823

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetamidoanilino)-2-oxoethoxy]ethyl benzenesulfonate?
The IUPAC name of 2-[2-(4-acetamidoanilino)-2-oxoethoxy]ethyl benzenesulfonate (CID 151096229) is 2-[2-(4-acetamidoanilino)-2-oxoethoxy]ethyl benzenesulfonate.
What is the SMILES notation for 2-[2-(4-acetamidoanilino)-2-oxoethoxy]ethyl benzenesulfonate?
The canonical SMILES for 2-[2-(4-acetamidoanilino)-2-oxoethoxy]ethyl benzenesulfonate is CC(=O)Nc1ccc(NC(=O)COCCOS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-acetamidoanilino)-2-oxoethoxy]ethyl benzenesulfonate?
The InChIKey is MNDZTBSZEHBLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-14(21)19-15-7-9-16(10-8-15)20-18(22)13-25-11-12-26-27(23,24)17-5-3-2-4-6-17/h2-10H,11-13H2,1H3,(H,19,21)(H,20,22).
What are the key properties of 2-[2-(4-acetamidoanilino)-2-oxoethoxy]ethyl benzenesulfonate?
2-[2-(4-acetamidoanilino)-2-oxoethoxy]ethyl benzenesulfonate has a molecular weight of 392.43 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetamidoanilino)-2-oxoethoxy]ethyl benzenesulfonate is sourced from PubChem (CID 151096229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).