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

C22H28N2O5S — CID 132669534

IUPACethyl 2-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(CC)N(c2cccc(C)c2)S(C)(=O)=O)c1C
InChIInChI=1S/C22H28N2O5S/c1-6-20(24(30(5,27)28)17-11-8-10-15(3)14-17)21(25)23-19-13-9-12-18(16(19)4)22(26)29-7-2/h8-14,20H,6-7H2,1-5H3,(H,23,25)
InChIKeyPCKFNFFEPDWYPF-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.66
Rot. Bonds8

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

ethyl 2-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate (PubChem CID 132669534) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is ethyl 2-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
PubChem CID132669534
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Nameethyl 2-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(CC)N(c2cccc(C)c2)S(C)(=O)=O)c1C
InChIInChI=1S/C22H28N2O5S/c1-6-20(24(30(5,27)28)17-11-8-10-15(3)14-17)21(25)23-19-13-9-12-18(16(19)4)22(26)29-7-2/h8-14,20H,6-7H2,1-5H3,(H,23,25)
InChIKeyPCKFNFFEPDWYPF-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 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate
CID 132674389
ethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 132669546
2-methyl-3-[2-(N-methylsulfonylanilino)butanoylamino]benzamide
CID 53282974
methyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate
CID 132674395
N-(2-bromophenyl)-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132667710
2-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide
CID 132662341
ethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate
CID 93488458
N-(2-methyl-3-nitrophenyl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670706
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)butanamide
CID 132667575
ethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate
CID 92674298
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 132658860
2-[2-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propylbenzamide
CID 132673565

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The IUPAC name of ethyl 2-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate (CID 132669534) is ethyl 2-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate.
What is the SMILES notation for ethyl 2-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The canonical SMILES for ethyl 2-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)C(CC)N(c2cccc(C)c2)S(C)(=O)=O)c1C.
What is the InChIKey of ethyl 2-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
The InChIKey is PCKFNFFEPDWYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-6-20(24(30(5,27)28)17-11-8-10-15(3)14-17)21(25)23-19-13-9-12-18(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 2-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate?
ethyl 2-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 2-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate is sourced from PubChem (CID 132669534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).