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

C21H24ClN3O6S — CID 42976428

IUPAC[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C21H24ClN3O6S/c1-15-7-9-16(10-8-15)32(29,30)23-12-11-21(28)31-14-20(27)25(2)13-19(26)24-18-6-4-3-5-17(18)22/h3-10,23H,11-14H2,1-2H3,(H,24,26)
InChIKeyPSNLJRSRFCZLQU-UHFFFAOYSA-N
MW481.96 g/mol
LogP1.96
Rot. Bonds10

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

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 42976428) has the molecular formula C21H24ClN3O6S and a molecular weight of 481.96 g/mol. Its IUPAC name is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID42976428
Molecular FormulaC21H24ClN3O6S
Molecular Weight481.96 g/mol
Exact Mass481.11
IUPAC Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C21H24ClN3O6S/c1-15-7-9-16(10-8-15)32(29,30)23-12-11-21(28)31-14-20(27)25(2)13-19(26)24-18-6-4-3-5-17(18)22/h3-10,23H,11-14H2,1-2H3,(H,24,26)
InChIKeyPSNLJRSRFCZLQU-UHFFFAOYSA-N
XLogP1.96
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-methylbenzoate
CID 7972255
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24981037
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] propanoate
CID 7851347
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602582
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168521
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-(4-methylphenyl)acetamide
CID 9145607
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717375
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-benzamidoacetate
CID 7783318
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602596
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 30055689
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4832314
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 9492559

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (CID 42976428) is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is PSNLJRSRFCZLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O6S/c1-15-7-9-16(10-8-15)32(29,30)23-12-11-21(28)31-14-20(27)25(2)13-19(26)24-18-6-4-3-5-17(18)22/h3-10,23H,11-14H2,1-2H3,(H,24,26).
What are the key properties of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 481.96 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 42976428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).