[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

C26H26N2O6S — CID 27749348

IUPAC[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCc1ccc(CNC(=O)c2ccccc2NC(=O)COC(=O)c2cccc(CS(C)(=O)=O)c2)cc1
InChIInChI=1S/C26H26N2O6S/c1-18-10-12-19(13-11-18)15-27-25(30)22-8-3-4-9-23(22)28-24(29)16-34-26(31)21-7-5-6-20(14-21)17-35(2,32)33/h3-14H,15-17H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyNTOMANYQPNNXDE-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.27
Rot. Bonds9

About [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate

[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (PubChem CID 27749348) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
PubChem CID27749348
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
SMILESCc1ccc(CNC(=O)c2ccccc2NC(=O)COC(=O)c2cccc(CS(C)(=O)=O)c2)cc1
InChIInChI=1S/C26H26N2O6S/c1-18-10-12-19(13-11-18)15-27-25(30)22-8-3-4-9-23(22)28-24(29)16-34-26(31)21-7-5-6-20(14-21)17-35(2,32)33/h3-14H,15-17H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyNTOMANYQPNNXDE-UHFFFAOYSA-N
XLogP3.27
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 46511969
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749316
2-[[2-(3-carbamoylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 55910870
2-[[2-(3-acetylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 52891404
2-[[2-(4-methylphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 52891720
(2-benzamido-2-oxoethyl) 3-(methylsulfonylmethyl)benzoate
CID 8836877
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749168
[2-oxo-2-[2-(2-phenylethylcarbamoyl)anilino]ethyl] 4-methylbenzoate
CID 9018254
[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 29387354
2-[[2-(3-methoxyphenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 112787422
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl] propanoate
CID 9015181

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate (CID 27749348) is [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is Cc1ccc(CNC(=O)c2ccccc2NC(=O)COC(=O)c2cccc(CS(C)(=O)=O)c2)cc1.
What is the InChIKey of [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
The InChIKey is NTOMANYQPNNXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-18-10-12-19(13-11-18)15-27-25(30)22-8-3-4-9-23(22)28-24(29)16-34-26(31)21-7-5-6-20(14-21)17-35(2,32)33/h3-14H,15-17H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate?
[2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate has a molecular weight of 494.57 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(4-methylphenyl)methylcarbamoyl]anilino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 27749348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).