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

C21H25FN2O5S — CID 132670733

IUPACethyl 4-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)N(c2ccccc2F)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C21H25FN2O5S/c1-5-18(24(30(4,27)28)19-10-8-7-9-16(19)22)20(25)23-17-12-11-15(13-14(17)3)21(26)29-6-2/h7-13,18H,5-6H2,1-4H3,(H,23,25)
InChIKeySGRFZIJXCOAAAF-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.49
Rot. Bonds8

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

ethyl 4-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate (PubChem CID 132670733) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl 4-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate
PubChem CID132670733
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Nameethyl 4-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(CC)N(c2ccccc2F)S(C)(=O)=O)c(C)c1
InChIInChI=1S/C21H25FN2O5S/c1-5-18(24(30(4,27)28)19-10-8-7-9-16(19)22)20(25)23-17-12-11-15(13-14(17)3)21(26)29-6-2/h7-13,18H,5-6H2,1-4H3,(H,23,25)
InChIKeySGRFZIJXCOAAAF-UHFFFAOYSA-N
XLogP3.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(2-ethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132698
3-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]benzamide
CID 53288176
ethyl 4-methyl-3-[2-(3-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 132669546
N-(3-ethoxyphenyl)-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 53288278
(2S)-2-(2-fluoro-N-methylsulfonylanilino)-N-(4-methoxyphenyl)butanamide
CID 99132754
2-(2-fluoro-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 133166619
2-(2-fluoro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 53288310
N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 132666363
(2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132759
(2R)-2-(2-fluoro-N-methylsulfonylanilino)-N-pyridin-3-ylbutanamide
CID 95195829
(2S)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132835
ethyl 3-chloro-4-[[(2S)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]benzoate
CID 30394112

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate (CID 132670733) is ethyl 4-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate is CCOC(=O)c1ccc(NC(=O)C(CC)N(c2ccccc2F)S(C)(=O)=O)c(C)c1.
What is the InChIKey of ethyl 4-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate?
The InChIKey is SGRFZIJXCOAAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-5-18(24(30(4,27)28)19-10-8-7-9-16(19)22)20(25)23-17-12-11-15(13-14(17)3)21(26)29-6-2/h7-13,18H,5-6H2,1-4H3,(H,23,25).
What are the key properties of ethyl 4-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate?
ethyl 4-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate has a molecular weight of 436.51 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-fluoro-N-methylsulfonylanilino)butanoylamino]-3-methylbenzoate is sourced from PubChem (CID 132670733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).