[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate

C20H20ClNO6S — CID 55481397

IUPAC[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate
SMILESCc1ccc(Oc2ccc(Cl)cc2NC(=O)COC(=O)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H20ClNO6S/c1-13-2-5-16(6-3-13)28-18-7-4-15(21)10-17(18)22-19(23)11-27-20(24)14-8-9-29(25,26)12-14/h2-7,10,14H,8-9,11-12H2,1H3,(H,22,23)
InChIKeyOWMOTLTUZHUPIX-UHFFFAOYSA-N
MW437.90 g/mol
LogP3.36
Rot. Bonds6

About [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate

[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate (PubChem CID 55481397) has the molecular formula C20H20ClNO6S and a molecular weight of 437.90 g/mol. Its IUPAC name is [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate.

Molecular Properties

Compound Name[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate
PubChem CID55481397
Molecular FormulaC20H20ClNO6S
Molecular Weight437.90 g/mol
Exact Mass437.07
IUPAC Name[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate
SMILESCc1ccc(Oc2ccc(Cl)cc2NC(=O)COC(=O)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H20ClNO6S/c1-13-2-5-16(6-3-13)28-18-7-4-15(21)10-17(18)22-19(23)11-27-20(24)14-8-9-29(25,26)12-14/h2-7,10,14H,8-9,11-12H2,1H3,(H,22,23)
InChIKeyOWMOTLTUZHUPIX-UHFFFAOYSA-N
XLogP3.36
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate with MolForge

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735649
2-(4-acetamidophenyl)-N-[5-chloro-2-(4-methylphenoxy)phenyl]acetamide
CID 18195978
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736511
[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 55465206
[2-(5-chloro-2-methylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 2356187
[2-(2,5-dichloroanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 8020275
[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 41164066
N-[5-chloro-2-(4-methylphenoxy)phenyl]-4-(2-methoxyethoxy)butanamide
CID 60567428
2-[2-[5-chloro-2-(4-ethoxyphenoxy)anilino]-2-oxoethoxy]-4-methylbenzamide
CID 24585455
2-[5-chloro-2-(3-methylphenoxy)anilino]-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]acetamide
CID 40986768
4-[[2-[5-chloro-2-(4-methylphenoxy)anilino]acetyl]amino]benzamide
CID 17402450
N-(5-chloro-2-methoxyphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9043887

Frequently Asked Questions

What is the IUPAC name of [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate?
The IUPAC name of [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate (CID 55481397) is [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate.
What is the SMILES notation for [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate?
The canonical SMILES for [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate is Cc1ccc(Oc2ccc(Cl)cc2NC(=O)COC(=O)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate?
The InChIKey is OWMOTLTUZHUPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO6S/c1-13-2-5-16(6-3-13)28-18-7-4-15(21)10-17(18)22-19(23)11-27-20(24)14-8-9-29(25,26)12-14/h2-7,10,14H,8-9,11-12H2,1H3,(H,22,23).
What are the key properties of [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate?
[2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate has a molecular weight of 437.90 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-2-(4-methylphenoxy)anilino]-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate is sourced from PubChem (CID 55481397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).