N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide

C22H27NO5S — CID 2944792

IUPACN-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H27NO5S/c1-3-17-4-10-21(11-5-17)28-15-22(24)23(19-12-13-29(25,26)16-19)14-18-6-8-20(27-2)9-7-18/h4-11,19H,3,12-16H2,1-2H3
InChIKeyKSCZOTRTSALMLX-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.85
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide

N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 2944792) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID2944792
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H27NO5S/c1-3-17-4-10-21(11-5-17)28-15-22(24)23(19-12-13-29(25,26)16-19)14-18-6-8-20(27-2)9-7-18/h4-11,19H,3,12-16H2,1-2H3
InChIKeyKSCZOTRTSALMLX-UHFFFAOYSA-N
XLogP2.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide (CID 2944792) is N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide is CCc1ccc(OCC(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is KSCZOTRTSALMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-3-17-4-10-21(11-5-17)28-15-22(24)23(19-12-13-29(25,26)16-19)14-18-6-8-20(27-2)9-7-18/h4-11,19H,3,12-16H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 417.53 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 2944792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).