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

C22H28N2O6S — CID 132674389

IUPACethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(CC)N(c2ccc(OC)cc2)S(C)(=O)=O)c1C
InChIInChI=1S/C22H28N2O6S/c1-6-20(24(31(5,27)28)16-11-13-17(29-4)14-12-16)21(25)23-19-10-8-9-18(15(19)3)22(26)30-7-2/h8-14,20H,6-7H2,1-5H3,(H,23,25)
InChIKeyDVYYQJKILMPZFA-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.36
Rot. Bonds9

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

ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate (PubChem CID 132674389) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate
PubChem CID132674389
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Nameethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=O)C(CC)N(c2ccc(OC)cc2)S(C)(=O)=O)c1C
InChIInChI=1S/C22H28N2O6S/c1-6-20(24(31(5,27)28)16-11-13-17(29-4)14-12-16)21(25)23-19-10-8-9-18(15(19)3)22(26)30-7-2/h8-14,20H,6-7H2,1-5H3,(H,23,25)
InChIKeyDVYYQJKILMPZFA-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

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Related Compounds

methyl 3-[2-(4-ethoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate
CID 132674395
ethyl 2-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 132669534
ethyl 2-[[(2S)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 1004380
ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]benzoate
CID 132670099
2-methyl-3-[2-(N-methylsulfonylanilino)butanoylamino]benzamide
CID 53282974
N-(2,6-dimethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132659297
methyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate
CID 126266508
N-(2,4-dimethylphenyl)-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132659291
2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-methoxyphenyl)butanamide
CID 132662747
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
CID 95118747
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)butanamide
CID 132667575
N-(2-bromophenyl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 132672273

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate (CID 132674389) is ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate is CCOC(=O)c1cccc(NC(=O)C(CC)N(c2ccc(OC)cc2)S(C)(=O)=O)c1C.
What is the InChIKey of ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate?
The InChIKey is DVYYQJKILMPZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-6-20(24(31(5,27)28)16-11-13-17(29-4)14-12-16)21(25)23-19-10-8-9-18(15(19)3)22(26)30-7-2/h8-14,20H,6-7H2,1-5H3,(H,23,25).
What are the key properties of ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate?
ethyl 3-[2-(4-methoxy-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 ethyl 3-[2-(4-methoxy-N-methylsulfonylanilino)butanoylamino]-2-methylbenzoate is sourced from PubChem (CID 132674389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).