2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide

C17H26N2O4S — CID 129418914

IUPAC2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc([C@H](C)NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H26N2O4S/c1-4-23-16-7-5-14(6-8-16)13(2)18-17(20)11-19(3)15-9-10-24(21,22)12-15/h5-8,13,15H,4,9-12H2,1-3H3,(H,18,20)/t13-,15-/m0/s1
InChIKeyDISFUJJIKWSRFI-ZFWWWQNUSA-N
MW354.47 g/mol
LogP1.38
Rot. Bonds7

About 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide

2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide (PubChem CID 129418914) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
PubChem CID129418914
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide
SMILESCCOc1ccc([C@H](C)NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H26N2O4S/c1-4-23-16-7-5-14(6-8-16)13(2)18-17(20)11-19(3)15-9-10-24(21,22)12-15/h5-8,13,15H,4,9-12H2,1-3H3,(H,18,20)/t13-,15-/m0/s1
InChIKeyDISFUJJIKWSRFI-ZFWWWQNUSA-N
XLogP1.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 51073903
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
CID 47024784
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 43793246
1-(1,1-dioxothiolan-3-yl)-3-[(4-ethoxyphenoxy)methyl]-1-ethylurea
CID 108890803
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547223
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547224
2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18165423
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598191
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[(2-ethoxyphenyl)methyl]acetamide
CID 86830047
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide
CID 40625096
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]acetamide
CID 28548561
2-[cyclohexyl-(4-ethoxyphenyl)sulfonylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 30401577

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide (CID 129418914) is 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide is CCOc1ccc([C@H](C)NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide?
The InChIKey is DISFUJJIKWSRFI-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-4-23-16-7-5-14(6-8-16)13(2)18-17(20)11-19(3)15-9-10-24(21,22)12-15/h5-8,13,15H,4,9-12H2,1-3H3,(H,18,20)/t13-,15-/m0/s1.
What are the key properties of 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide?
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide has a molecular weight of 354.47 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-[(1S)-1-(4-ethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 129418914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).