[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate

C26H23N3O4S — CID 42980709

IUPAC[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)c2ccccc2SCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H23N3O4S/c1-29(2)25(31)20-11-13-21(14-12-20)28-24(30)16-33-26(32)22-5-3-4-6-23(22)34-17-19-9-7-18(15-27)8-10-19/h3-14H,16-17H2,1-2H3,(H,28,30)
InChIKeyRZWFQAQXTYNFAU-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.35
Rot. Bonds8

About [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate (PubChem CID 42980709) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
PubChem CID42980709
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
SMILESCN(C)C(=O)c1ccc(NC(=O)COC(=O)c2ccccc2SCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C26H23N3O4S/c1-29(2)25(31)20-11-13-21(14-12-20)28-24(30)16-33-26(32)22-5-3-4-6-23(22)34-17-19-9-7-18(15-27)8-10-19/h3-14H,16-17H2,1-2H3,(H,28,30)
InChIKeyRZWFQAQXTYNFAU-UHFFFAOYSA-N
XLogP4.35
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658714
[2-oxo-2-(propylamino)ethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624344
[2-(3-methylbutylamino)-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624332
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 30310438
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 55366360
N-(4-acetamidophenyl)-2-[(4-cyanophenyl)methylsulfanyl]benzamide
CID 112759144
[2-(4-cyanoanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 7805297
[2-(4-cyanoanilino)-2-oxoethyl] 2-iodobenzoate
CID 3671763
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658348
[2-(4-cyanoanilino)-2-oxoethyl] benzoate
CID 2517291
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-nitrobenzoate
CID 2619648
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-phenoxybenzoate
CID 2498662

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate (CID 42980709) is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate.
What is the SMILES notation for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The canonical SMILES for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate is CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2ccccc2SCc2ccc(C#N)cc2)cc1.
What is the InChIKey of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
The InChIKey is RZWFQAQXTYNFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-29(2)25(31)20-11-13-21(14-12-20)28-24(30)16-33-26(32)22-5-3-4-6-23(22)34-17-19-9-7-18(15-27)8-10-19/h3-14H,16-17H2,1-2H3,(H,28,30).
What are the key properties of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate?
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate has a molecular weight of 473.55 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate is sourced from PubChem (CID 42980709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).