[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

C26H25N3O5S — CID 27968156

IUPAC[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C26H25N3O5S/c1-17-7-11-19(12-8-17)29-24(31)16-35-22-6-4-3-5-21(22)26(33)34-15-23(30)28-20-13-9-18(10-14-20)25(32)27-2/h3-14H,15-16H2,1-2H3,(H,27,32)(H,28,30)(H,29,31)
InChIKeyGBYRLNMZIRQEEK-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.88
Rot. Bonds9

About [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 27968156) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID27968156
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C26H25N3O5S/c1-17-7-11-19(12-8-17)29-24(31)16-35-22-6-4-3-5-21(22)26(33)34-15-23(30)28-20-13-9-18(10-14-20)25(32)27-2/h3-14H,15-16H2,1-2H3,(H,27,32)(H,28,30)(H,29,31)
InChIKeyGBYRLNMZIRQEEK-UHFFFAOYSA-N
XLogP3.88
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 24530255
ethyl 4-[2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 42984173
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42898915
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114273
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658348
1-cyanoethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 18276517
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106291
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 51673323
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2605601
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114247
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2078940

Frequently Asked Questions

What is the IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate (CID 27968156) is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is CNC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is GBYRLNMZIRQEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-17-7-11-19(12-8-17)29-24(31)16-35-22-6-4-3-5-21(22)26(33)34-15-23(30)28-20-13-9-18(10-14-20)25(32)27-2/h3-14H,15-16H2,1-2H3,(H,27,32)(H,28,30)(H,29,31).
What are the key properties of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate?
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 491.57 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 27968156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).