ethyl 2-[[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate

C17H19NO6S2 — CID 110315195

IUPACethyl 2-[[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C17H19NO6S2/c1-3-24-17(20)16(19)18-11-15(14-5-4-10-25-14)26(21,22)13-8-6-12(23-2)7-9-13/h4-10,15H,3,11H2,1-2H3,(H,18,19)
InChIKeyFJHRDKCICIXXAG-UHFFFAOYSA-N
MW397.47 g/mol
LogP1.95
Rot. Bonds7

About ethyl 2-[[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate

ethyl 2-[[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate (PubChem CID 110315195) has the molecular formula C17H19NO6S2 and a molecular weight of 397.47 g/mol. Its IUPAC name is ethyl 2-[[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate
PubChem CID110315195
Molecular FormulaC17H19NO6S2
Molecular Weight397.47 g/mol
Exact Mass397.07
IUPAC Nameethyl 2-[[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C17H19NO6S2/c1-3-24-17(20)16(19)18-11-15(14-5-4-10-25-14)26(21,22)13-8-6-12(23-2)7-9-13/h4-10,15H,3,11H2,1-2H3,(H,18,19)
InChIKeyFJHRDKCICIXXAG-UHFFFAOYSA-N
XLogP1.95
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate
CID 7279848
N-[(2R)-2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]cyclopropanecarboxamide
CID 26792423
2-(4-ethoxyphenyl)-N-[(2S)-2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]acetamide
CID 26792473
N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-2-(4-methylphenoxy)acetamide
CID 20962834
N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 40775014
N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-methylbenzamide
CID 43981238
N'-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 40775017
4-methoxy-N-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 41193508
4-methoxy-N-[2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 18574221
N-[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide
CID 20962805
N-ethyl-N'-[(2R)-2-(4-propan-2-ylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 9167673
N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 40774914

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate (CID 110315195) is ethyl 2-[[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate is CCOC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate?
The InChIKey is FJHRDKCICIXXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO6S2/c1-3-24-17(20)16(19)18-11-15(14-5-4-10-25-14)26(21,22)13-8-6-12(23-2)7-9-13/h4-10,15H,3,11H2,1-2H3,(H,18,19).
What are the key properties of ethyl 2-[[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate?
ethyl 2-[[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate has a molecular weight of 397.47 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate is sourced from PubChem (CID 110315195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).