[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate

C19H19N3O5S — CID 7679441

IUPAC[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C19H19N3O5S/c1-13-4-3-5-16(10-13)22-19(24)14(2)27-18(23)12-21-28(25,26)17-8-6-15(11-20)7-9-17/h3-10,14,21H,12H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyQGJBNUNWJJNFCX-AWEZNQCLSA-N
MW401.44 g/mol
LogP1.72
Rot. Bonds7

About [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate (PubChem CID 7679441) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
PubChem CID7679441
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C19H19N3O5S/c1-13-4-3-5-16(10-13)22-19(24)14(2)27-18(23)12-21-28(25,26)17-8-6-15(11-20)7-9-17/h3-10,14,21H,12H2,1-2H3,(H,22,24)/t14-/m0/s1
InChIKeyQGJBNUNWJJNFCX-AWEZNQCLSA-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

[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 8948938
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596522
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 42977156
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490635
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679422
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617584
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 8634007
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839538
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 46617225
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 8575093
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)acetate
CID 8736148
[1-(3-methylanilino)-1-oxopropan-2-yl] 4-(methylsulfamoyl)benzoate
CID 55404140

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate?
The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate (CID 7679441) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate.
What is the SMILES notation for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate?
The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate is Cc1cccc(NC(=O)[C@H](C)OC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)c1.
What is the InChIKey of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate?
The InChIKey is QGJBNUNWJJNFCX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-13-4-3-5-16(10-13)22-19(24)14(2)27-18(23)12-21-28(25,26)17-8-6-15(11-20)7-9-17/h3-10,14,21H,12H2,1-2H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate?
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate 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 [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(4-cyanophenyl)sulfonylamino]acetate is sourced from PubChem (CID 7679441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).