[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate

C22H25NO6S — CID 42985689

IUPAC[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
SMILESCc1ccccc1OCCC(=O)OCC(=O)N(c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H25NO6S/c1-17-7-5-6-10-20(17)28-13-11-22(25)29-15-21(24)23(18-8-3-2-4-9-18)19-12-14-30(26,27)16-19/h2-10,19H,11-16H2,1H3
InChIKeyCXNYRSKTHSQVBR-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.53
Rot. Bonds8

About [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate

[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate (PubChem CID 42985689) has the molecular formula C22H25NO6S and a molecular weight of 431.51 g/mol. Its IUPAC name is [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
PubChem CID42985689
Molecular FormulaC22H25NO6S
Molecular Weight431.51 g/mol
Exact Mass431.14
IUPAC Name[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
SMILESCc1ccccc1OCCC(=O)OCC(=O)N(c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C22H25NO6S/c1-17-7-5-6-10-20(17)28-13-11-22(25)29-15-21(24)23(18-8-3-2-4-9-18)19-12-14-30(26,27)16-19/h2-10,19H,11-16H2,1H3
InChIKeyCXNYRSKTHSQVBR-UHFFFAOYSA-N
XLogP2.53
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-methoxyacetate
CID 8015354
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863244
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(2-methylphenoxy)butanamide
CID 127115901
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849511
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661234
methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate
CID 7763982
[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 42903931
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7798844
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)-N-phenylacetamide
CID 7817842
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 55318159
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] (E)-pent-2-enoate
CID 8673470
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 7972737

Frequently Asked Questions

What is the IUPAC name of [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
The IUPAC name of [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate (CID 42985689) is [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate.
What is the SMILES notation for [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
The canonical SMILES for [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate is Cc1ccccc1OCCC(=O)OCC(=O)N(c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
The InChIKey is CXNYRSKTHSQVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6S/c1-17-7-5-6-10-20(17)28-13-11-22(25)29-15-21(24)23(18-8-3-2-4-9-18)19-12-14-30(26,27)16-19/h2-10,19H,11-16H2,1H3.
What are the key properties of [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate?
[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate has a molecular weight of 431.51 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate is sourced from PubChem (CID 42985689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).