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

C16H16ClNO5S2 — CID 22584050

IUPACethyl 2-[[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO5S2/c1-2-23-16(20)15(19)18-10-14(13-4-3-9-24-13)25(21,22)12-7-5-11(17)6-8-12/h3-9,14H,2,10H2,1H3,(H,18,19)
InChIKeyTVNOSDQHFYNRHQ-UHFFFAOYSA-N
MW401.89 g/mol
LogP2.60
Rot. Bonds6

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

ethyl 2-[[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate (PubChem CID 22584050) has the molecular formula C16H16ClNO5S2 and a molecular weight of 401.89 g/mol. Its IUPAC name is ethyl 2-[[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate
PubChem CID22584050
Molecular FormulaC16H16ClNO5S2
Molecular Weight401.89 g/mol
Exact Mass401.02
IUPAC Nameethyl 2-[[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO5S2/c1-2-23-16(20)15(19)18-10-14(13-4-3-9-24-13)25(21,22)12-7-5-11(17)6-8-12/h3-9,14H,2,10H2,1H3,(H,18,19)
InChIKeyTVNOSDQHFYNRHQ-UHFFFAOYSA-N
XLogP2.60
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate (CID 22584050) is ethyl 2-[[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate is CCOC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate?
The InChIKey is TVNOSDQHFYNRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO5S2/c1-2-23-16(20)15(19)18-10-14(13-4-3-9-24-13)25(21,22)12-7-5-11(17)6-8-12/h3-9,14H,2,10H2,1H3,(H,18,19).
What are the key properties of ethyl 2-[[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate?
ethyl 2-[[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate has a molecular weight of 401.89 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-chlorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate is sourced from PubChem (CID 22584050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).