[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate

C20H22ClNO5S — CID 42899370

IUPAC[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCc1ccc(C(=O)C(C)OC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C20H22ClNO5S/c1-13-4-5-16(12-14(13)2)20(24)15(3)27-19(23)10-11-22-28(25,26)18-8-6-17(21)7-9-18/h4-9,12,15,22H,10-11H2,1-3H3
InChIKeyBELZIGFHPHSAKQ-UHFFFAOYSA-N
MW423.92 g/mol
LogP3.44
Rot. Bonds8

About [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate

[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 42899370) has the molecular formula C20H22ClNO5S and a molecular weight of 423.92 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID42899370
Molecular FormulaC20H22ClNO5S
Molecular Weight423.92 g/mol
Exact Mass423.09
IUPAC Name[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCc1ccc(C(=O)C(C)OC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C20H22ClNO5S/c1-13-4-5-16(12-14(13)2)20(24)15(3)27-19(23)10-11-22-28(25,26)18-8-6-17(21)7-9-18/h4-9,12,15,22H,10-11H2,1-3H3
InChIKeyBELZIGFHPHSAKQ-UHFFFAOYSA-N
XLogP3.44
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7234424
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 24817979
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168409
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602535
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168624
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 7738907
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 8522923
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 18269031
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596265
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46627455
propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 26540834
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234471

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate (CID 42899370) is [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate is Cc1ccc(C(=O)C(C)OC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is BELZIGFHPHSAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5S/c1-13-4-5-16(12-14(13)2)20(24)15(3)27-19(23)10-11-22-28(25,26)18-8-6-17(21)7-9-18/h4-9,12,15,22H,10-11H2,1-3H3.
What are the key properties of [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate?
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 423.92 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 42899370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).