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

C16H16FNO5S2 — CID 7279848

IUPACethyl 2-[[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO5S2/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)/t14-/m1/s1
InChIKeyGGYVNDKTYAGUAD-CQSZACIVSA-N
MW385.44 g/mol
LogP2.08
Rot. Bonds6

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

ethyl 2-[[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate (PubChem CID 7279848) has the molecular formula C16H16FNO5S2 and a molecular weight of 385.44 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate
PubChem CID7279848
Molecular FormulaC16H16FNO5S2
Molecular Weight385.44 g/mol
Exact Mass385.05
IUPAC Nameethyl 2-[[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO5S2/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)/t14-/m1/s1
InChIKeyGGYVNDKTYAGUAD-CQSZACIVSA-N
XLogP2.08
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(4-methoxyphenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate
CID 110315195
4-fluoro-N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 22584082
4-fluoro-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 7268526
N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 40775014
N-[2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-3,3-dimethylbutanamide
CID 22584092
N'-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(2-phenylethyl)oxamide
CID 27558175
N'-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-(pyridin-4-ylmethyl)oxamide
CID 41184419
N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 7279927
N'-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 40775012
N'-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 40775017
N'-cyclopentyl-N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]oxamide
CID 41193304
2,6-difluoro-N-[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]benzamide
CID 27545836

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate (CID 7279848) is ethyl 2-[[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate is CCOC(=O)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate?
The InChIKey is GGYVNDKTYAGUAD-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16FNO5S2/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)/t14-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate?
ethyl 2-[[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate has a molecular weight of 385.44 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]amino]-2-oxoacetate is sourced from PubChem (CID 7279848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).