[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

C19H20N2O7S — CID 41238915

IUPAC[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCOc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H20N2O7S/c1-27-16-9-7-15(8-10-16)20-19(24)21-17(22)11-28-18(23)14-5-3-13(4-6-14)12-29(2,25)26/h3-10H,11-12H2,1-2H3,(H2,20,21,22,24)
InChIKeyJKTLRVKDZLOUCF-UHFFFAOYSA-N
MW420.44 g/mol
LogP1.74
Rot. Bonds7

About [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 41238915) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
PubChem CID41238915
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCOc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H20N2O7S/c1-27-16-9-7-15(8-10-16)20-19(24)21-17(22)11-28-18(23)14-5-3-13(4-6-14)12-29(2,25)26/h3-10H,11-12H2,1-2H3,(H2,20,21,22,24)
InChIKeyJKTLRVKDZLOUCF-UHFFFAOYSA-N
XLogP1.74
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753232
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-(methylsulfonylmethyl)benzoate
CID 41238598
[2-(4-methoxyanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670499
[2-oxo-2-(4-sulfamoylanilino)ethyl] 4-methoxybenzoate
CID 2510265
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752892
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752801
[2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753162
4-[4-[2-(4-methoxyanilino)-2-oxoethoxy]carbonylanilino]-4-oxobutanoic acid
CID 19059206
[2-(4-methoxyanilino)-2-oxoethyl] 4-formylbenzoate
CID 2417688
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753193
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753188
[2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 40550481

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (CID 41238915) is [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is COc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(CS(C)(=O)=O)cc2)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is JKTLRVKDZLOUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-27-16-9-7-15(8-10-16)20-19(24)21-17(22)11-28-18(23)14-5-3-13(4-6-14)12-29(2,25)26/h3-10H,11-12H2,1-2H3,(H2,20,21,22,24).
What are the key properties of [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 420.44 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 41238915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).