[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3,4-dipropoxybenzoyl)benzoate

C28H30N2O8S — CID 4967147

IUPAC[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3,4-dipropoxybenzoyl)benzoate
SMILESCCCOc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1OCCC
InChIInChI=1S/C28H30N2O8S/c1-3-14-36-24-13-12-19(16-25(24)37-15-4-2)27(32)22-10-5-6-11-23(22)28(33)38-18-26(31)30-20-8-7-9-21(17-20)39(29,34)35/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H,30,31)(H2,29,34,35)
InChIKeyWCRRMMMTJYGVET-UHFFFAOYSA-N
MW554.62 g/mol
LogP3.94
Rot. Bonds13

About [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3,4-dipropoxybenzoyl)benzoate

[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3,4-dipropoxybenzoyl)benzoate (PubChem CID 4967147) has the molecular formula C28H30N2O8S and a molecular weight of 554.62 g/mol. Its IUPAC name is [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3,4-dipropoxybenzoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3,4-dipropoxybenzoyl)benzoate
PubChem CID4967147
Molecular FormulaC28H30N2O8S
Molecular Weight554.62 g/mol
Exact Mass554.17
IUPAC Name[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3,4-dipropoxybenzoyl)benzoate
SMILESCCCOc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1OCCC
InChIInChI=1S/C28H30N2O8S/c1-3-14-36-24-13-12-19(16-25(24)37-15-4-2)27(32)22-10-5-6-11-23(22)28(33)38-18-26(31)30-20-8-7-9-21(17-20)39(29,34)35/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H,30,31)(H2,29,34,35)
InChIKeyWCRRMMMTJYGVET-UHFFFAOYSA-N
XLogP3.94
TPSA151.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-ethoxy-4-methoxybenzoate
CID 7903326
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 71905011
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
CID 8741259
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 8885391
(3-amino-3-oxopropyl) 2-(3,4-dipropoxybenzoyl)benzoate
CID 22830000
[2-(3-ethylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7764296
N-[3-(dimethylsulfamoyl)phenyl]-2-(2-propoxyphenoxy)acetamide
CID 8961619
[2-(3-chloroanilino)-2-oxoethyl] 3-methoxy-4-propoxybenzoate
CID 2600330
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2,5-dichlorobenzoate
CID 7723007
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 55311692
[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-propan-2-yloxybenzoate
CID 7193300
[2-oxo-2-(3-sulfamoylanilino)ethyl] pentanoate
CID 7790348

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3,4-dipropoxybenzoyl)benzoate?
The IUPAC name of [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3,4-dipropoxybenzoyl)benzoate (CID 4967147) is [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3,4-dipropoxybenzoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3,4-dipropoxybenzoyl)benzoate?
The canonical SMILES for [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3,4-dipropoxybenzoyl)benzoate is CCCOc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1OCCC.
What is the InChIKey of [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3,4-dipropoxybenzoyl)benzoate?
The InChIKey is WCRRMMMTJYGVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O8S/c1-3-14-36-24-13-12-19(16-25(24)37-15-4-2)27(32)22-10-5-6-11-23(22)28(33)38-18-26(31)30-20-8-7-9-21(17-20)39(29,34)35/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H,30,31)(H2,29,34,35).
What are the key properties of [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3,4-dipropoxybenzoyl)benzoate?
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3,4-dipropoxybenzoyl)benzoate has a molecular weight of 554.62 g/mol, XLogP of 3.94, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3,4-dipropoxybenzoyl)benzoate is sourced from PubChem (CID 4967147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).