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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Related Compounds

2-(4-methoxyphenyl)-N-(4-sulfamoylphenyl)acetamide
CID 822776
tert-butyl N-[(3S,6S,9S)-3-[(1R)-2-[(4-acetamidophenyl)sulfonyl-isopentyl-amino]-1-hydroxy-ethyl]-6-isopropyl-5,8-dioxo-14-oxa-4,7-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-9-yl]carbamate
CID 492888
tert-butyl N-[(3S,6S,9S)-3-[(1R)-2-[(4-acetamidophenyl)sulfonyl-isopentyl-amino]-1-hydroxy-ethyl]-6-butyl-5,8-dioxo-14-oxa-4,7-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-9-yl]carbamate
CID 492891
tert-butyl N-[(1S)-2-[[(3S,6S,9S)-3-[(1R)-2-[(4-acetamidophenyl)sulfonyl-isopentyl-amino]-1-hydroxy-ethyl]-6-butyl-5,8-dioxo-14-oxa-4,7-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-9-yl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamate
CID 492894
N-[(3S,6S,9S)-3-[(1R)-2-[(4-acetamidophenyl)sulfonyl-isopentyl-amino]-1-hydroxy-ethyl]-6-butyl-5,8-dioxo-14-oxa-4,7-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-9-yl]pentanamide
CID 492895
2-(7-Methoxy-2-Oxo-2h-Chromen-4-Yl)-N-(4-Sulfamoylphenyl)acetamide
CID 41180562
N-(2-fluoro-4-sulfamoylphenyl)-2-(4-methoxyphenyl)acetamide
CID 71764402
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(4-sulfamoylphenyl)butanamide
CID 155521462
ethyl 4-hydroxy-2-(4-methoxyphenyl)-5-oxo-1-(4-sulfamoylphenyl)-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54676164
6-Methoxy-2-[4-(4-methoxy-benzoylamino)-benzenesulfonylamino]-hex-4-ynoic acid
CID 10623250
2-[4-(4-Methoxy-benzoylamino)-benzenesulfonylamino]-6-phenoxy-hex-4-ynoic acid
CID 10696977
(E)-3-(4-methoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 922062

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).