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

C20H23NO4S — CID 4653805

IUPACN-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H23NO4S/c1-16-7-9-19(10-8-16)25-14-20(22)21(13-17-5-3-2-4-6-17)18-11-12-26(23,24)15-18/h2-10,18H,11-15H2,1H3
InChIKeyJXHXMPKVQOEKIM-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.59
Rot. Bonds6

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

N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide (PubChem CID 4653805) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
PubChem CID4653805
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC NameN-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H23NO4S/c1-16-7-9-19(10-8-16)25-14-20(22)21(13-17-5-3-2-4-6-17)18-11-12-26(23,24)15-18/h2-10,18H,11-15H2,1H3
InChIKeyJXHXMPKVQOEKIM-UHFFFAOYSA-N
XLogP2.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-phenoxyacetamide
CID 7461305
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493973
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 3348138
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 18818088
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)acetamide
CID 42887730
2-(3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide
CID 18818102
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 3355244
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493477
4-O-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851681
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide
CID 663596
2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40961851

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide (CID 4653805) is N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide?
The InChIKey is JXHXMPKVQOEKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-16-7-9-19(10-8-16)25-14-20(22)21(13-17-5-3-2-4-6-17)18-11-12-26(23,24)15-18/h2-10,18H,11-15H2,1H3.
What are the key properties of N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide?
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide has a molecular weight of 373.47 g/mol, XLogP of 2.59, 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-(4-methylphenoxy)acetamide is sourced from PubChem (CID 4653805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).