[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate

C21H25ClN2O5S — CID 41035867

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)CCNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C21H25ClN2O5S/c1-14(2)18-9-4-6-15(3)21(18)24-19(25)13-29-20(26)10-11-23-30(27,28)17-8-5-7-16(22)12-17/h4-9,12,14,23H,10-11,13H2,1-3H3,(H,24,25)
InChIKeySLLPOGXZMVABGC-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.62
Rot. Bonds9

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate (PubChem CID 41035867) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
PubChem CID41035867
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)CCNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C21H25ClN2O5S/c1-14(2)18-9-4-6-15(3)21(18)24-19(25)13-29-20(26)10-11-23-30(27,28)17-8-5-7-16(22)12-17/h4-9,12,14,23H,10-11,13H2,1-3H3,(H,24,25)
InChIKeySLLPOGXZMVABGC-UHFFFAOYSA-N
XLogP3.62
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035913
3-[(4-ethoxyphenyl)sulfonylamino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 112789058
3-[(4-acetylphenyl)sulfonylamino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 112789074
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 40571060
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 2601065
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472486
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228079
3-[(3-chlorophenyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 27648389
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8919045
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7570538
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035928
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764446

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate (CID 41035867) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)CCNS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is SLLPOGXZMVABGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-14(2)18-9-4-6-15(3)21(18)24-19(25)13-29-20(26)10-11-23-30(27,28)17-8-5-7-16(22)12-17/h4-9,12,14,23H,10-11,13H2,1-3H3,(H,24,25).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 452.96 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 41035867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).