N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide

C22H27NO4S — CID 4318356

IUPACN-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide
SMILESCc1cc(C)c(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C22H27NO4S/c1-16-11-17(2)22(18(3)12-16)27-14-21(24)23(13-19-7-5-4-6-8-19)20-9-10-28(25,26)15-20/h4-8,11-12,20H,9-10,13-15H2,1-3H3
InChIKeyUVEHCIGDMBAROE-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.21
Rot. Bonds6

About N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide

N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide (PubChem CID 4318356) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide
PubChem CID4318356
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC NameN-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide
SMILESCc1cc(C)c(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C22H27NO4S/c1-16-11-17(2)22(18(3)12-16)27-14-21(24)23(13-19-7-5-4-6-8-19)20-9-10-28(25,26)15-20/h4-8,11-12,20H,9-10,13-15H2,1-3H3
InChIKeyUVEHCIGDMBAROE-UHFFFAOYSA-N
XLogP3.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenoxy)phenoxy]acetamide
CID 3129057
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-methylphenoxy)acetamide
CID 662327
2-(3,5-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 662528
N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 662623
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-phenoxyacetamide
CID 663101
2-(4-tert-butylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 2941615
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-[4-(propan-2-yl)phenoxy]-N-(thiophen-2-ylmethyl)acetamide
CID 3494694
N-(4-chlorobenzyl)-2-(2,6-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 3657902
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)-N-[4-(propan-2-yl)benzyl]acetamide
CID 4370898
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)acetamide
CID 4551957
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide
CID 4585479
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(4-fluorobenzyl)-6,8-dimethyl-4-oxo-4H-chromene-2-carboxamide
CID 4859482

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide?
The IUPAC name of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide (CID 4318356) is N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide.
What is the SMILES notation for N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide?
The canonical SMILES for N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide is Cc1cc(C)c(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide?
The InChIKey is UVEHCIGDMBAROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-16-11-17(2)22(18(3)12-16)27-14-21(24)23(13-19-7-5-4-6-8-19)20-9-10-28(25,26)15-20/h4-8,11-12,20H,9-10,13-15H2,1-3H3.
What are the key properties of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide?
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide has a molecular weight of 401.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(2,4,6-trimethylphenoxy)acetamide is sourced from PubChem (CID 4318356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).