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

C22H27ClN2O4S — CID 3839355

IUPAC2-(4-chloro-2-methylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)N(Cc1ccc(N(C)C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H27ClN2O4S/c1-16-12-18(23)6-9-21(16)29-14-22(26)25(20-10-11-30(27,28)15-20)13-17-4-7-19(8-5-17)24(2)3/h4-9,12,20H,10-11,13-15H2,1-3H3
InChIKeySVHWEIZICNJXAL-UHFFFAOYSA-N
MW450.99 g/mol
LogP3.31
Rot. Bonds7

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

2-(4-chloro-2-methylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 3839355) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID3839355
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)N(Cc1ccc(N(C)C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H27ClN2O4S/c1-16-12-18(23)6-9-21(16)29-14-22(26)25(20-10-11-30(27,28)15-20)13-17-4-7-19(8-5-17)24(2)3/h4-9,12,20H,10-11,13-15H2,1-3H3
InChIKeySVHWEIZICNJXAL-UHFFFAOYSA-N
XLogP3.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 53.31
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

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-(4-chlorobenzyl)-2-(2,6-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 3657902
2-(4-chlorophenoxy)-N-[4-(dimethylamino)benzyl]-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 16014263
2-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 24980509
2-(4-chloro-2-methylphenoxy)-N-[4-(morpholin-4-ylmethyl)phenyl]acetamide
CID 979210
N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 5184455
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
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 3330084

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 3839355) is 2-(4-chloro-2-methylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide is Cc1cc(Cl)ccc1OCC(=O)N(Cc1ccc(N(C)C)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is SVHWEIZICNJXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-16-12-18(23)6-9-21(16)29-14-22(26)25(20-10-11-30(27,28)15-20)13-17-4-7-19(8-5-17)24(2)3/h4-9,12,20H,10-11,13-15H2,1-3H3.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(4-chloro-2-methylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 450.99 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 3839355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).