2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide

C21H25BrN2O4S — CID 662738

IUPAC2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCN(C)c1ccc(CN(C(=O)COc2ccc(Br)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H25BrN2O4S/c1-23(2)18-7-3-16(4-8-18)13-24(19-11-12-29(26,27)15-19)21(25)14-28-20-9-5-17(22)6-10-20/h3-10,19H,11-15H2,1-2H3
InChIKeyXAQIUCRPNBNEKR-UHFFFAOYSA-N
MW481.41 g/mol
LogP3.11
Rot. Bonds7

About 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide

2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 662738) has the molecular formula C21H25BrN2O4S and a molecular weight of 481.41 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID662738
Molecular FormulaC21H25BrN2O4S
Molecular Weight481.41 g/mol
Exact Mass480.07
IUPAC Name2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCN(C)c1ccc(CN(C(=O)COc2ccc(Br)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H25BrN2O4S/c1-23(2)18-7-3-16(4-8-18)13-24(19-11-12-29(26,27)15-19)21(25)14-28-20-9-5-17(22)6-10-20/h3-10,19H,11-15H2,1-2H3
InChIKeyXAQIUCRPNBNEKR-UHFFFAOYSA-N
XLogP3.11
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 662867
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-phenoxyacetamide
CID 663101
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide
CID 4585479
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
2-(3-Bromophenyl)-3-(4-ethoxyphenyl)-1,3-thiazolidin-4-one
CID 3288402
N-[4-(dimethylamino)benzyl]-2-(2,6-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 3326146
N-[4-(dimethylamino)benzyl]-2-(3,4-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 3762689
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 3791559
2-(4-chloro-2-methylphenoxy)-N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 3839355
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-2-(4-isopropylphenoxy)acetamide
CID 3851747

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 662738) is 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide is CN(C)c1ccc(CN(C(=O)COc2ccc(Br)cc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is XAQIUCRPNBNEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4S/c1-23(2)18-7-3-16(4-8-18)13-24(19-11-12-29(26,27)15-19)21(25)14-28-20-9-5-17(22)6-10-20/h3-10,19H,11-15H2,1-2H3.
What are the key properties of 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 481.41 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 662738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).