[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate

C20H21N3O5S — CID 7168395

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C20H21N3O5S/c1-14-7-9-17(10-8-14)29(26,27)22-12-11-19(24)28-15(2)20(25)23-18-6-4-3-5-16(18)13-21/h3-10,15,22H,11-12H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyUTZWTNBADBFWGF-HNNXBMFYSA-N
MW415.47 g/mol
LogP2.11
Rot. Bonds8

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 7168395) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID7168395
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C20H21N3O5S/c1-14-7-9-17(10-8-14)29(26,27)22-12-11-19(24)28-15(2)20(25)23-18-6-4-3-5-16(18)13-21/h3-10,15,22H,11-12H2,1-2H3,(H,23,25)/t15-/m0/s1
InChIKeyUTZWTNBADBFWGF-HNNXBMFYSA-N
XLogP2.11
TPSA125.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602535
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773290
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 18274286
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925115
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918402
propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 26540834
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 24817979
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42969359
[2-(2-cyanoanilino)-2-oxoethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 2559727
3-(benzenesulfonamido)-N-(2-cyanophenyl)propanamide
CID 17225888
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8911911

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate (CID 7168395) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is UTZWTNBADBFWGF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-14-7-9-17(10-8-14)29(26,27)22-12-11-19(24)28-15(2)20(25)23-18-6-4-3-5-16(18)13-21/h3-10,15,22H,11-12H2,1-2H3,(H,23,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 415.47 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7168395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).