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

C19H20ClNO5S — CID 16565638

IUPAC[1-(4-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)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClNO5S/c1-12-4-10-17(11-5-12)27(24,25)21-13(2)19(23)26-14(3)18(22)15-6-8-16(20)9-7-15/h4-11,13-14,21H,1-3H3/t13-,14?/m0/s1
InChIKeyHEXLKWCKBWEYPX-LSLKUGRBSA-N
MW409.89 g/mol
LogP3.13
Rot. Bonds7

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

[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 16565638) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID16565638
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Name[1-(4-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)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H20ClNO5S/c1-12-4-10-17(11-5-12)27(24,25)21-13(2)19(23)26-14(3)18(22)15-6-8-16(20)9-7-15/h4-11,13-14,21H,1-3H3/t13-,14?/m0/s1
InChIKeyHEXLKWCKBWEYPX-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

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Related Compounds

[1-(3-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16572948
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55928677
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 8936470
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 7609248
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841956
2-(4-chlorophenoxy)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8844031
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927123
4-chloro-N-[(2S)-1-[4-(4-methylbenzoyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 39566099
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596265
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841878
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 7609267
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841754

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 16565638) is [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-(4-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)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is HEXLKWCKBWEYPX-LSLKUGRBSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-12-4-10-17(11-5-12)27(24,25)21-13(2)19(23)26-14(3)18(22)15-6-8-16(20)9-7-15/h4-11,13-14,21H,1-3H3/t13-,14?/m0/s1.
What are the key properties of [1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate?
[1-(4-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-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 16565638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).