[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

C19H22ClN3O5S — CID 2448249

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C19H22ClN3O5S/c1-13(22-29(26,27)17-10-4-14(20)5-11-17)19(25)28-12-18(24)21-15-6-8-16(9-7-15)23(2)3/h4-11,13,22H,12H2,1-3H3,(H,21,24)/t13-/m0/s1
InChIKeyLOUWNJTUZOMICB-ZDUSSCGKSA-N
MW439.92 g/mol
LogP2.25
Rot. Bonds8

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 2448249) has the molecular formula C19H22ClN3O5S and a molecular weight of 439.92 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID2448249
Molecular FormulaC19H22ClN3O5S
Molecular Weight439.92 g/mol
Exact Mass439.10
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C19H22ClN3O5S/c1-13(22-29(26,27)17-10-4-14(20)5-11-17)19(25)28-12-18(24)21-15-6-8-16(9-7-15)23(2)3/h4-11,13,22H,12H2,1-3H3,(H,21,24)/t13-/m0/s1
InChIKeyLOUWNJTUZOMICB-ZDUSSCGKSA-N
XLogP2.25
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841754
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927018
[2-(3-ethylanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927791
[2-(3-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927790
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841972
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927755
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821142
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323630
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841962
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 26236779
methyl 4-[[2-[(2S)-2-(benzenesulfonamido)propanoyl]oxyacetyl]amino]benzoate
CID 55937437
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841863

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (CID 2448249) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is LOUWNJTUZOMICB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22ClN3O5S/c1-13(22-29(26,27)17-10-4-14(20)5-11-17)19(25)28-12-18(24)21-15-6-8-16(9-7-15)23(2)3/h4-11,13,22H,12H2,1-3H3,(H,21,24)/t13-/m0/s1.
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 439.92 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2448249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).