N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide

C23H29NO6S — CID 4679842

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCOc1ccc(CN(C(=O)COc2ccc(C)c(C)c2)C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C23H29NO6S/c1-16-5-7-20(11-17(16)2)30-14-23(25)24(19-9-10-31(26,27)15-19)13-18-6-8-21(28-3)22(12-18)29-4/h5-8,11-12,19H,9-10,13-15H2,1-4H3
InChIKeyPKPRAHZIOCHMMY-UHFFFAOYSA-N
MW447.55 g/mol
LogP2.92
Rot. Bonds8

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

N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4679842) has the molecular formula C23H29NO6S and a molecular weight of 447.55 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4679842
Molecular FormulaC23H29NO6S
Molecular Weight447.55 g/mol
Exact Mass447.17
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCOc1ccc(CN(C(=O)COc2ccc(C)c(C)c2)C2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C23H29NO6S/c1-16-5-7-20(11-17(16)2)30-14-23(25)24(19-9-10-31(26,27)15-19)13-18-6-8-21(28-3)22(12-18)29-4/h5-8,11-12,19H,9-10,13-15H2,1-4H3
InChIKeyPKPRAHZIOCHMMY-UHFFFAOYSA-N
XLogP2.92
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4679842) is N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is COc1ccc(CN(C(=O)COc2ccc(C)c(C)c2)C2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is PKPRAHZIOCHMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6S/c1-16-5-7-20(11-17(16)2)30-14-23(25)24(19-9-10-31(26,27)15-19)13-18-6-8-21(28-3)22(12-18)29-4/h5-8,11-12,19H,9-10,13-15H2,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 447.55 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4679842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).