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

C21H26N2O6S — CID 132670099

IUPACethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(CC)N(c2ccc(OC)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C21H26N2O6S/c1-5-19(23(30(4,26)27)17-10-12-18(28-3)13-11-17)20(24)22-16-9-7-8-15(14-16)21(25)29-6-2/h7-14,19H,5-6H2,1-4H3,(H,22,24)
InChIKeyGWWNUAJTSBOBQJ-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.06
Rot. Bonds9

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

ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate (PubChem CID 132670099) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
PubChem CID132670099
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Nameethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(CC)N(c2ccc(OC)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C21H26N2O6S/c1-5-19(23(30(4,26)27)17-10-12-18(28-3)13-11-17)20(24)22-16-9-7-8-15(14-16)21(25)29-6-2/h7-14,19H,5-6H2,1-4H3,(H,22,24)
InChIKeyGWWNUAJTSBOBQJ-UHFFFAOYSA-N
XLogP3.06
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate
CID 132674389
N-(2,6-dimethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132659297
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
CID 95118747
N-(3-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 53284207
N-(2,4-dimethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132659291
ethyl 2-chloro-5-[[(2S)-2-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]benzoate
CID 92674559
ethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 132669546
ethyl 2-chloro-4-[[(2R)-2-(N-methylsulfonylanilino)butanoyl]amino]benzoate
CID 93488458
N-[3-(methoxymethyl)phenyl]-2-(N-methylsulfonylanilino)butanamide
CID 133229425
(2S)-N-(3-bromophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1100075
ethyl 2-chloro-4-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 38004562
(2S)-2-(4-methoxy-N-methylsulfonylanilino)-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)butanamide
CID 100534381

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate?
The IUPAC name of ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate (CID 132670099) is ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate?
The canonical SMILES for ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)C(CC)N(c2ccc(OC)cc2)S(C)(=O)=O)c1.
What is the InChIKey of ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate?
The InChIKey is GWWNUAJTSBOBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-5-19(23(30(4,26)27)17-10-12-18(28-3)13-11-17)20(24)22-16-9-7-8-15(14-16)21(25)29-6-2/h7-14,19H,5-6H2,1-4H3,(H,22,24).
What are the key properties of ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate?
ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate has a molecular weight of 434.51 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate is sourced from PubChem (CID 132670099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).