N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide

C23H29NO4S — CID 3797536

IUPACN-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
SMILESCc1ccccc1OCC(=O)N(Cc1ccc(C(C)C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H29NO4S/c1-17(2)20-10-8-19(9-11-20)14-24(21-12-13-29(26,27)16-21)23(25)15-28-22-7-5-4-6-18(22)3/h4-11,17,21H,12-16H2,1-3H3
InChIKeyTXUZQTXLXAFQNR-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.71
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide

N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide (PubChem CID 3797536) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
PubChem CID3797536
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
SMILESCc1ccccc1OCC(=O)N(Cc1ccc(C(C)C)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H29NO4S/c1-17(2)20-10-8-19(9-11-20)14-24(21-12-13-29(26,27)16-21)23(25)15-28-22-7-5-4-6-18(22)3/h4-11,17,21H,12-16H2,1-3H3
InChIKeyTXUZQTXLXAFQNR-UHFFFAOYSA-N
XLogP3.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 662331
N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 662623
2-(2,3-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 662990
N-[4-(dimethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-phenoxyacetamide
CID 663101
2-(4-tert-butylphenoxy)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-methylacetamide
CID 2941615
9H-xanthene-9-carboxylic acid [2-[(1,1-dioxo-3-thiolanyl)-methylamino]-2-oxoethyl] ester
CID 2999361
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-oxo-N-[4-(propan-2-yl)benzyl]-2H-chromene-3-carboxamide
CID 3733774
N-(1,1-dioxothiolan-3-yl)-N-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3802036
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 4334290
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(4-ethylphenoxy)-N-[4-(propan-2-yl)benzyl]acetamide
CID 4370898

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide (CID 3797536) is N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide is Cc1ccccc1OCC(=O)N(Cc1ccc(C(C)C)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
The InChIKey is TXUZQTXLXAFQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-17(2)20-10-8-19(9-11-20)14-24(21-12-13-29(26,27)16-21)23(25)15-28-22-7-5-4-6-18(22)3/h4-11,17,21H,12-16H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide has a molecular weight of 415.56 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(2-methylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide is sourced from PubChem (CID 3797536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).