[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2-cyanoethylsulfamoyl)benzoate

C20H21N3O5S — CID 7490635

IUPAC[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c1
InChIInChI=1S/C20H21N3O5S/c1-14-5-3-6-17(13-14)23-19(24)15(2)28-20(25)16-7-9-18(10-8-16)29(26,27)22-12-4-11-21/h3,5-10,13,15,22H,4,12H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyMOIXPBOTNQGCMB-HNNXBMFYSA-N
MW415.47 g/mol
LogP2.37
Rot. Bonds8

About [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2-cyanoethylsulfamoyl)benzoate

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2-cyanoethylsulfamoyl)benzoate (PubChem CID 7490635) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2-cyanoethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2-cyanoethylsulfamoyl)benzoate
PubChem CID7490635
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2-cyanoethylsulfamoyl)benzoate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c1
InChIInChI=1S/C20H21N3O5S/c1-14-5-3-6-17(13-14)23-19(24)15(2)28-20(25)16-7-9-18(10-8-16)29(26,27)22-12-4-11-21/h3,5-10,13,15,22H,4,12H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyMOIXPBOTNQGCMB-HNNXBMFYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 55404140
[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490666
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679441
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 7753015
[(2R)-1-anilino-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828103
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749160
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(phenylcarbamoylamino)benzoate
CID 55374714
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 7261315
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838412
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 46619844
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828390
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 42987519

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2-cyanoethylsulfamoyl)benzoate?
The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2-cyanoethylsulfamoyl)benzoate (CID 7490635) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2-cyanoethylsulfamoyl)benzoate.
What is the SMILES notation for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2-cyanoethylsulfamoyl)benzoate?
The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2-cyanoethylsulfamoyl)benzoate is Cc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c1.
What is the InChIKey of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2-cyanoethylsulfamoyl)benzoate?
The InChIKey is MOIXPBOTNQGCMB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-14-5-3-6-17(13-14)23-19(24)15(2)28-20(25)16-7-9-18(10-8-16)29(26,27)22-12-4-11-21/h3,5-10,13,15,22H,4,12H2,1-2H3,(H,23,24)/t15-/m0/s1.
What are the key properties of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2-cyanoethylsulfamoyl)benzoate?
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2-cyanoethylsulfamoyl)benzoate has a molecular weight of 415.47 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2-cyanoethylsulfamoyl)benzoate is sourced from PubChem (CID 7490635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).