[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate

C26H31NO5S — CID 41306041

IUPAC[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate
SMILESO=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1ccccc1Cc1ccccc1
InChIInChI=1S/C26H31NO5S/c28-25(27(22-12-5-2-6-13-22)23-15-16-33(30,31)19-23)18-32-26(29)24-14-8-7-11-21(24)17-20-9-3-1-4-10-20/h1,3-4,7-11,14,22-23H,2,5-6,12-13,15-19H2/t23-/m0/s1
InChIKeyXKYYFTKZSIJEFS-QHCPKHFHSA-N
MW469.60 g/mol
LogP3.78
Rot. Bonds7

About [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate

[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate (PubChem CID 41306041) has the molecular formula C26H31NO5S and a molecular weight of 469.60 g/mol. Its IUPAC name is [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate.

Molecular Properties

Compound Name[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate
PubChem CID41306041
Molecular FormulaC26H31NO5S
Molecular Weight469.60 g/mol
Exact Mass469.19
IUPAC Name[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate
SMILESO=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1ccccc1Cc1ccccc1
InChIInChI=1S/C26H31NO5S/c28-25(27(22-12-5-2-6-13-22)23-15-16-33(30,31)19-23)18-32-26(29)24-14-8-7-11-21(24)17-20-9-3-1-4-10-20/h1,3-4,7-11,14,22-23H,2,5-6,12-13,15-19H2/t23-/m0/s1
InChIKeyXKYYFTKZSIJEFS-QHCPKHFHSA-N
XLogP3.78
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7873265
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7485759
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 55390074
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 51610872
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 9412155
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 9412554
[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromobenzoate
CID 17410716
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate
CID 7697884
2-(2-benzylanilino)-N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 42919595
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 42898704
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7664099

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate?
The IUPAC name of [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate (CID 41306041) is [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate.
What is the SMILES notation for [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate?
The canonical SMILES for [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate is O=C(OCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1ccccc1Cc1ccccc1.
What is the InChIKey of [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate?
The InChIKey is XKYYFTKZSIJEFS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31NO5S/c28-25(27(22-12-5-2-6-13-22)23-15-16-33(30,31)19-23)18-32-26(29)24-14-8-7-11-21(24)17-20-9-3-1-4-10-20/h1,3-4,7-11,14,22-23H,2,5-6,12-13,15-19H2/t23-/m0/s1.
What are the key properties of [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate?
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate has a molecular weight of 469.60 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate is sourced from PubChem (CID 41306041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).