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

C21H25NO6S — CID 3703782

IUPACN-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(C(=O)COc2ccccc2OC)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H25NO6S/c1-26-18-9-7-16(8-10-18)13-22(17-11-12-29(24,25)15-17)21(23)14-28-20-6-4-3-5-19(20)27-2/h3-10,17H,11-15H2,1-2H3
InChIKeyKIEFBFCAZHEXFT-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.30
Rot. Bonds8

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

N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 3703782) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID3703782
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CN(C(=O)COc2ccccc2OC)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H25NO6S/c1-26-18-9-7-16(8-10-18)13-22(17-11-12-29(24,25)15-17)21(23)14-28-20-6-4-3-5-19(20)27-2/h3-10,17H,11-15H2,1-2H3
InChIKeyKIEFBFCAZHEXFT-UHFFFAOYSA-N
XLogP2.30
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide (CID 3703782) is N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CN(C(=O)COc2ccccc2OC)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is KIEFBFCAZHEXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-26-18-9-7-16(8-10-18)13-22(17-11-12-29(24,25)15-17)21(23)14-28-20-6-4-3-5-19(20)27-2/h3-10,17H,11-15H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 419.50 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 3703782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).