[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate

C19H19N3O5S — CID 2455479

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C19H19N3O5S/c1-13-7-9-16(10-8-13)28(25,26)22-14(2)19(24)27-12-18(23)21-17-6-4-3-5-15(17)11-20/h3-10,14,22H,12H2,1-2H3,(H,21,23)/t14-/m1/s1
InChIKeySONVMHLGKJPRJA-CQSZACIVSA-N
MW401.44 g/mol
LogP1.72
Rot. Bonds7

About [2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate

[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 2455479) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID2455479
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C19H19N3O5S/c1-13-7-9-16(10-8-13)28(25,26)22-14(2)19(24)27-12-18(23)21-17-6-4-3-5-15(17)11-20/h3-10,14,22H,12H2,1-2H3,(H,21,23)/t14-/m1/s1
InChIKeySONVMHLGKJPRJA-CQSZACIVSA-N
XLogP1.72
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(4-methylphenoxy)anilino]-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 42463282
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884755
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 8936166
N-(2-cyanophenyl)-2-[(4-propan-2-yloxyphenyl)sulfonylamino]acetamide
CID 113001906
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266075
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326630
N-(2-cyanophenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 925263
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927755
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168395
[2-(cyclooctylamino)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565526
[2-(2-cyanoanilino)-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772960

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 2455479) is [2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)OCC(=O)Nc2ccccc2C#N)cc1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is SONVMHLGKJPRJA-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-13-7-9-16(10-8-13)28(25,26)22-14(2)19(24)27-12-18(23)21-17-6-4-3-5-15(17)11-20/h3-10,14,22H,12H2,1-2H3,(H,21,23)/t14-/m1/s1.
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate?
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 401.44 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2455479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).