ethyl 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-ethoxyphenyl)propanoate

C21H26N2O6S — CID 3243338

IUPACethyl 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-ethoxyphenyl)propanoate
SMILESCCOC(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)c1ccc(OCC)cc1
InChIInChI=1S/C21H26N2O6S/c1-4-28-18-10-6-16(7-11-18)20(14-21(25)29-5-2)23-30(26,27)19-12-8-17(9-13-19)22-15(3)24/h6-13,20,23H,4-5,14H2,1-3H3,(H,22,24)
InChIKeyDKIXTFCLUSBWSK-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.02
Rot. Bonds10

About ethyl 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-ethoxyphenyl)propanoate

ethyl 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-ethoxyphenyl)propanoate (PubChem CID 3243338) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is ethyl 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-ethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-ethoxyphenyl)propanoate
PubChem CID3243338
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Nameethyl 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-ethoxyphenyl)propanoate
SMILESCCOC(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)c1ccc(OCC)cc1
InChIInChI=1S/C21H26N2O6S/c1-4-28-18-10-6-16(7-11-18)20(14-21(25)29-5-2)23-30(26,27)19-12-8-17(9-13-19)22-15(3)24/h6-13,20,23H,4-5,14H2,1-3H3,(H,22,24)
InChIKeyDKIXTFCLUSBWSK-UHFFFAOYSA-N
XLogP3.02
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-ethoxyphenyl)propanoate?
The IUPAC name of ethyl 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-ethoxyphenyl)propanoate (CID 3243338) is ethyl 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-ethoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-ethoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-ethoxyphenyl)propanoate is CCOC(=O)CC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)c1ccc(OCC)cc1.
What is the InChIKey of ethyl 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-ethoxyphenyl)propanoate?
The InChIKey is DKIXTFCLUSBWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-4-28-18-10-6-16(7-11-18)20(14-21(25)29-5-2)23-30(26,27)19-12-8-17(9-13-19)22-15(3)24/h6-13,20,23H,4-5,14H2,1-3H3,(H,22,24).
What are the key properties of ethyl 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-ethoxyphenyl)propanoate?
ethyl 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-ethoxyphenyl)propanoate has a molecular weight of 434.51 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-acetamidophenyl)sulfonylamino]-3-(4-ethoxyphenyl)propanoate is sourced from PubChem (CID 3243338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).