ethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate

C22H28N2O5S — CID 132669546

IUPACethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=O)C(CC)N(c2cccc(C)c2)S(C)(=O)=O)c1
InChIInChI=1S/C22H28N2O5S/c1-6-20(24(30(5,27)28)18-10-8-9-15(3)13-18)21(25)23-19-14-17(12-11-16(19)4)22(26)29-7-2/h8-14,20H,6-7H2,1-5H3,(H,23,25)
InChIKeyQFDBXIHHMUJDOI-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.66
Rot. Bonds8

About ethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate

ethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate (PubChem CID 132669546) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is ethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
PubChem CID132669546
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Nameethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=O)C(CC)N(c2cccc(C)c2)S(C)(=O)=O)c1
InChIInChI=1S/C22H28N2O5S/c1-6-20(24(30(5,27)28)18-10-8-9-15(3)13-18)21(25)23-19-14-17(12-11-16(19)4)22(26)29-7-2/h8-14,20H,6-7H2,1-5H3,(H,23,25)
InChIKeyQFDBXIHHMUJDOI-UHFFFAOYSA-N
XLogP3.66
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 132669534
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 132658860
N-(2-bromophenyl)-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132667710
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 132668652
ethyl 4-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate
CID 132670733
ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
CID 132670099
2-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide
CID 132662341
N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132665204
methyl 4-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 132665628
2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133200061
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-ethoxyphenyl)butanamide
CID 132667588
ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate
CID 132674389

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The IUPAC name of ethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate (CID 132669546) is ethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate.
What is the SMILES notation for ethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The canonical SMILES for ethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate is CCOC(=O)c1ccc(C)c(NC(=O)C(CC)N(c2cccc(C)c2)S(C)(=O)=O)c1.
What is the InChIKey of ethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The InChIKey is QFDBXIHHMUJDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-6-20(24(30(5,27)28)18-10-8-9-15(3)13-18)21(25)23-19-14-17(12-11-16(19)4)22(26)29-7-2/h8-14,20H,6-7H2,1-5H3,(H,23,25).
What are the key properties of ethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
ethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate has a molecular weight of 432.54 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate is sourced from PubChem (CID 132669546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).