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

C19H20ClNO5S — CID 16572948

IUPAC[1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OC(C)C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H20ClNO5S/c1-12-7-9-17(10-8-12)27(24,25)21-13(2)19(23)26-14(3)18(22)15-5-4-6-16(20)11-15/h4-11,13-14,21H,1-3H3/t13-,14?/m0/s1
InChIKeyVFVBDQXPOYSOSY-LSLKUGRBSA-N
MW409.89 g/mol
LogP3.13
Rot. Bonds7

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

[1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 16572948) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID16572948
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Name[1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OC(C)C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C19H20ClNO5S/c1-12-7-9-17(10-8-12)27(24,25)21-13(2)19(23)26-14(3)18(22)15-5-4-6-16(20)11-15/h4-11,13-14,21H,1-3H3/t13-,14?/m0/s1
InChIKeyVFVBDQXPOYSOSY-LSLKUGRBSA-N
XLogP3.13
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565638
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(3-chlorophenyl)sulfonylamino]propanoate
CID 8844641
2-(3-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565576
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 8936470
[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 27911248
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 27911249
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 42923501
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55928677
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 42900320
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 7609248
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 16572837
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841956

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 16572948) is [1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OC(C)C(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of [1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is VFVBDQXPOYSOSY-LSLKUGRBSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-12-7-9-17(10-8-12)27(24,25)21-13(2)19(23)26-14(3)18(22)15-5-4-6-16(20)11-15/h4-11,13-14,21H,1-3H3/t13-,14?/m0/s1.
What are the key properties of [1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
[1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 409.89 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 16572948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).