[2-(3-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate

C18H19ClN2O5S — CID 2602574

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-13-5-7-16(8-6-13)27(24,25)20-10-9-18(23)26-12-17(22)21-15-4-2-3-14(19)11-15/h2-8,11,20H,9-10,12H2,1H3,(H,21,22)
InChIKeyUDIJXBZPNDMSAM-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.50
Rot. Bonds8

About [2-(3-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate

[2-(3-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 2602574) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID2602574
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H19ClN2O5S/c1-13-5-7-16(8-6-13)27(24,25)20-10-9-18(23)26-12-17(22)21-15-4-2-3-14(19)11-15/h2-8,11,20H,9-10,12H2,1H3,(H,21,22)
InChIKeyUDIJXBZPNDMSAM-UHFFFAOYSA-N
XLogP2.50
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-Methylanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 16340175
propan-2-yl 2-(3-chloro-N-[3-(3-phenylpropanoylamino)phenyl]sulfonylanilino)acetate
CID 11684953
[2-(4-Cyanoanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 2077902
(2-Anilino-2-oxoethyl) 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2338780
2-[(4-Chlorophenyl)sulfonyl-methylamino]acetic acid (2-anilino-2-oxoethyl) ester
CID 2363156
N-(3-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 2511495
[2-(Benzylamino)-2-oxoethyl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 3344348
[2-(4-Cyanoanilino)-2-oxoethyl] 3-[(3-methylphenyl)sulfonylamino]propanoate
CID 2097489
[2-(4-Acetamidoanilino)-2-oxoethyl] 3-[(2,6-dichlorophenyl)sulfonylamino]propanoate
CID 2498507
[2-(4-Methylanilino)-2-oxoethyl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 3524455
N-(3-chlorophenyl)-2-[(4-sulfamoylphenyl)methylamino]propanamide
CID 4968626
[2-(N-methylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168457

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (CID 2602574) is [2-(3-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is UDIJXBZPNDMSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-13-5-7-16(8-6-13)27(24,25)20-10-9-18(23)26-12-17(22)21-15-4-2-3-14(19)11-15/h2-8,11,20H,9-10,12H2,1H3,(H,21,22).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
[2-(3-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 410.88 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 2602574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).