methyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate

C22H28N2O6S — CID 132674395

IUPACmethyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate
SMILESCCOc1ccc(N(C(CC)C(=O)Nc2cccc(C(=O)OC)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C22H28N2O6S/c1-6-20(21(25)23-19-10-8-9-18(15(19)3)22(26)29-4)24(31(5,27)28)16-11-13-17(14-12-16)30-7-2/h8-14,20H,6-7H2,1-5H3,(H,23,25)
InChIKeyODNONFQXNNKYBA-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.36
Rot. Bonds9

About methyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate

methyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate (PubChem CID 132674395) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is methyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate
PubChem CID132674395
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Namemethyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate
SMILESCCOc1ccc(N(C(CC)C(=O)Nc2cccc(C(=O)OC)c2C)S(C)(=O)=O)cc1
InChIInChI=1S/C22H28N2O6S/c1-6-20(21(25)23-19-10-8-9-18(15(19)3)22(26)29-4)24(31(5,27)28)16-11-13-17(14-12-16)30-7-2/h8-14,20H,6-7H2,1-5H3,(H,23,25)
InChIKeyODNONFQXNNKYBA-UHFFFAOYSA-N
XLogP3.36
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate 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

methyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate
CID 126266508
ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate
CID 132674389
2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 132662747
ethyl 2-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 132669534
2-methyl-3-[2-(N-methylsulfonylanilino)butanoylamino]benzamide
CID 53282974
N-(5-chloro-2-methoxyphenyl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 132672211
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide
CID 132670191
N-(2,6-dimethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132659297
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-methyl-3-nitrophenyl)propanamide
CID 7330182
2-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]benzamide
CID 126029750
N-(3-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 53284207
(2R)-N-[2-(2,5-dimethylphenoxy)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125071864

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate (CID 132674395) is methyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate is CCOc1ccc(N(C(CC)C(=O)Nc2cccc(C(=O)OC)c2C)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate?
The InChIKey is ODNONFQXNNKYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-6-20(21(25)23-19-10-8-9-18(15(19)3)22(26)29-4)24(31(5,27)28)16-11-13-17(14-12-16)30-7-2/h8-14,20H,6-7H2,1-5H3,(H,23,25).
What are the key properties of methyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate?
methyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate has a molecular weight of 448.54 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate is sourced from PubChem (CID 132674395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).