[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate

C18H22N2O5S2 — CID 2620113

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCCC(CC)NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C18H22N2O5S2/c1-3-13(4-2)19-16(21)12-25-18(22)14-8-5-6-9-15(14)20-27(23,24)17-10-7-11-26-17/h5-11,13,20H,3-4,12H2,1-2H3,(H,19,21)
InChIKeyMCXSHBQEJJWRER-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.01
Rot. Bonds9

About [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 2620113) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID2620113
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCCC(CC)NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIInChI=1S/C18H22N2O5S2/c1-3-13(4-2)19-16(21)12-25-18(22)14-8-5-6-9-15(14)20-27(23,24)17-10-7-11-26-17/h5-11,13,20H,3-4,12H2,1-2H3,(H,19,21)
InChIKeyMCXSHBQEJJWRER-UHFFFAOYSA-N
XLogP3.01
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate with MolForge

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Related Compounds

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 7371081
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
CID 2706682
(2-amino-2-oxoethyl) 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620159
butyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 18157559
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620126
[2-(4-chlorophenyl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2380169
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539393
2-benzoyloxyethyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 30906041
[2-oxo-2-(pentan-3-ylamino)ethyl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
CID 7977386
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-(methanesulfonamido)benzoate
CID 7247664
(2-oxo-2-phenothiazin-10-ylethyl) 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2385509
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 24530687

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate (CID 2620113) is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate is CCC(CC)NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccs1.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is MCXSHBQEJJWRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-3-13(4-2)19-16(21)12-25-18(22)14-8-5-6-9-15(14)20-27(23,24)17-10-7-11-26-17/h5-11,13,20H,3-4,12H2,1-2H3,(H,19,21).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 410.52 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 2620113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).