[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate

C21H24N2O5S — CID 17478879

IUPAC[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate
SMILESCc1ccc(Nc2ccccc2C(=O)OCC(=O)NC2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H24N2O5S/c1-15-7-9-16(10-8-15)22-18-6-4-3-5-17(18)20(25)28-13-19(24)23-21(2)11-12-29(26,27)14-21/h3-10,22H,11-14H2,1-2H3,(H,23,24)
InChIKeyMJYJHDRIIJTBBF-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.59
Rot. Bonds6

About [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate

[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate (PubChem CID 17478879) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate.

Molecular Properties

Compound Name[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate
PubChem CID17478879
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate
SMILESCc1ccc(Nc2ccccc2C(=O)OCC(=O)NC2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H24N2O5S/c1-15-7-9-16(10-8-15)22-18-6-4-3-5-17(18)20(25)28-13-19(24)23-21(2)11-12-29(26,27)14-21/h3-10,22H,11-14H2,1-2H3,(H,23,24)
InChIKeyMJYJHDRIIJTBBF-UHFFFAOYSA-N
XLogP2.59
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate with MolForge

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Related Compounds

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771100
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838135
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569084
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817472
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956385
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 16525518
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 8752923
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 16524117
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611840
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388071
2-(2-acetamidophenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7867185
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708036

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate?
The IUPAC name of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate (CID 17478879) is [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate.
What is the SMILES notation for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate?
The canonical SMILES for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate is Cc1ccc(Nc2ccccc2C(=O)OCC(=O)NC2(C)CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate?
The InChIKey is MJYJHDRIIJTBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-7-9-16(10-8-15)22-18-6-4-3-5-17(18)20(25)28-13-19(24)23-21(2)11-12-29(26,27)14-21/h3-10,22H,11-14H2,1-2H3,(H,23,24).
What are the key properties of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate?
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate has a molecular weight of 416.50 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate is sourced from PubChem (CID 17478879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).