[2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate

C16H22ClNO5S — CID 8874156

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
SMILESCCC(CC)NC(=O)COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO5S/c1-3-13(4-2)18-15(19)11-23-16(20)9-10-24(21,22)14-7-5-12(17)6-8-14/h5-8,13H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyBQBVTFQTXJJKRF-UHFFFAOYSA-N
MW375.87 g/mol
LogP2.35
Rot. Bonds9

About [2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate (PubChem CID 8874156) has the molecular formula C16H22ClNO5S and a molecular weight of 375.87 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
PubChem CID8874156
Molecular FormulaC16H22ClNO5S
Molecular Weight375.87 g/mol
Exact Mass375.09
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
SMILESCCC(CC)NC(=O)COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H22ClNO5S/c1-3-13(4-2)18-15(19)11-23-16(20)9-10-24(21,22)14-7-5-12(17)6-8-14/h5-8,13H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyBQBVTFQTXJJKRF-UHFFFAOYSA-N
XLogP2.35
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.87
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 17260548
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2355618
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2646201
[2-oxo-2-(2-phenylethylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2405340
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 8874174
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2104436
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 9456378
3-[(4-chlorophenyl)sulfonylamino]-N-pentan-3-ylpropanamide
CID 17225690
(2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate
CID 9067779
(2-ethoxyphenyl) 3-(4-chlorophenyl)sulfonylpropanoate
CID 55332110
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2376243
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7651210

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate (CID 8874156) is [2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate is CCC(CC)NC(=O)COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The InChIKey is BQBVTFQTXJJKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO5S/c1-3-13(4-2)18-15(19)11-23-16(20)9-10-24(21,22)14-7-5-12(17)6-8-14/h5-8,13H,3-4,9-11H2,1-2H3,(H,18,19).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate has a molecular weight of 375.87 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 8874156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).