N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H26N2O5S — CID 662867

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(C)c1ccc(CN(C(=O)C2COc3ccccc3O2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H26N2O5S/c1-23(2)17-9-7-16(8-10-17)13-24(18-11-12-30(26,27)15-18)22(25)21-14-28-19-5-3-4-6-20(19)29-21/h3-10,18,21H,11-15H2,1-2H3
InChIKeyYCPQPVTUKBLFGX-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.11
Rot. Bonds5

About N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 662867) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID662867
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCN(C)c1ccc(CN(C(=O)C2COc3ccccc3O2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H26N2O5S/c1-23(2)17-9-7-16(8-10-17)13-24(18-11-12-30(26,27)15-18)22(25)21-14-28-19-5-3-4-6-20(19)29-21/h3-10,18,21H,11-15H2,1-2H3
InChIKeyYCPQPVTUKBLFGX-UHFFFAOYSA-N
XLogP2.11
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenoxy)-N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 662738
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-methylphenoxy)acetamide
CID 662327
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-phenoxyacetamide
CID 663101
N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)thio]acetamide
CID 3239015
N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3802036
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4801889
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4850226
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(2-methylphenoxy)acetamide
CID 662889
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-fluorophenoxy)acetamide
CID 663596
N-[4-(dimethylamino)benzyl]-2-(2,6-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 3326146
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3440625
N-[4-(dimethylamino)benzyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 3762689

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 662867) is N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(C)c1ccc(CN(C(=O)C2COc3ccccc3O2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YCPQPVTUKBLFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-23(2)17-9-7-16(8-10-17)13-24(18-11-12-30(26,27)15-18)22(25)21-14-28-19-5-3-4-6-20(19)29-21/h3-10,18,21H,11-15H2,1-2H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 662867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).