N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C23H26N2O4S — CID 41437035

IUPACN-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@H](C)N(C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H26N2O4S/c1-3-17(2)25(21-12-13-30(27,28)16-21)23(26)15-29-22-10-8-20(9-11-22)19-6-4-18(14-24)5-7-19/h4-11,17,21H,3,12-13,15-16H2,1-2H3/t17-,21-/m0/s1
InChIKeyOZWNJJHHYNUFTL-UWJYYQICSA-N
MW426.54 g/mol
LogP3.42
Rot. Bonds7

About N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 41437035) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID41437035
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC NameN-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESCC[C@H](C)N(C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H26N2O4S/c1-3-17(2)25(21-12-13-30(27,28)16-21)23(26)15-29-22-10-8-20(9-11-22)19-6-4-18(14-24)5-7-19/h4-11,17,21H,3,12-13,15-16H2,1-2H3/t17-,21-/m0/s1
InChIKeyOZWNJJHHYNUFTL-UWJYYQICSA-N
XLogP3.42
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7843133
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16540663
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 16540662
N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetamide
CID 9123388
2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40986236
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905302
2-(4-cyanophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2576465
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9276171
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983820
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 16533866
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 9199641
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 7853810

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 41437035) is N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is CC[C@H](C)N(C(=O)COc1ccc(-c2ccc(C#N)cc2)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is OZWNJJHHYNUFTL-UWJYYQICSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-3-17(2)25(21-12-13-30(27,28)16-21)23(26)15-29-22-10-8-20(9-11-22)19-6-4-18(14-24)5-7-19/h4-11,17,21H,3,12-13,15-16H2,1-2H3/t17-,21-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 426.54 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 41437035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).