ethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate

C13H18N2O5S — CID 61362191

IUPACethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cccc(S(N)(=O)=O)c1C
InChIInChI=1S/C13H18N2O5S/c1-3-20-13(17)8-7-12(16)15-10-5-4-6-11(9(10)2)21(14,18)19/h4-6H,3,7-8H2,1-2H3,(H,15,16)(H2,14,18,19)
InChIKeyBPFBBEOLWXFERY-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.92
Rot. Bonds6

About ethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate

ethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate (PubChem CID 61362191) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate
PubChem CID61362191
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Nameethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1cccc(S(N)(=O)=O)c1C
InChIInChI=1S/C13H18N2O5S/c1-3-20-13(17)8-7-12(16)15-10-5-4-6-11(9(10)2)21(14,18)19/h4-6H,3,7-8H2,1-2H3,(H,15,16)(H2,14,18,19)
InChIKeyBPFBBEOLWXFERY-UHFFFAOYSA-N
XLogP0.92
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methyl-3-sulfamoylphenyl)-2-(propan-2-ylamino)acetamide
CID 54863561
3-(2,2-difluoroethoxy)-N-(2-methyl-3-sulfamoylphenyl)propanamide
CID 103211671
(2S,3S)-2-amino-3-methyl-N-(2-methyl-3-sulfamoylphenyl)pentanamide
CID 61164806
ethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate
CID 60636239
tert-butyl N-(2-methyl-3-sulfamoylphenyl)carbamate
CID 65142606
ethyl 4-(2-ethylsulfanylanilino)-4-oxobutanoate
CID 61061323
2-methoxyethyl 4-(2,3-dimethylanilino)-4-oxobutanoate
CID 17339093
2-(cyclopentylamino)-N-(2-methyl-3-sulfamoylphenyl)acetamide
CID 60944911
4-oxo-4-(2-sulfamoylanilino)butanoic acid
CID 61129519
3-amino-N-(2-sulfamoylphenyl)propanamide
CID 10705385
ethyl 4-[[2-(2-fluoroanilino)-2-oxoethyl]amino]-4-oxobutanoate
CID 4261484
2-(aminomethyl)-N-(2-methyl-3-sulfamoylphenyl)butanamide
CID 65230250

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate (CID 61362191) is ethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1cccc(S(N)(=O)=O)c1C.
What is the InChIKey of ethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate?
The InChIKey is BPFBBEOLWXFERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-3-20-13(17)8-7-12(16)15-10-5-4-6-11(9(10)2)21(14,18)19/h4-6H,3,7-8H2,1-2H3,(H,15,16)(H2,14,18,19).
What are the key properties of ethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate?
ethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate has a molecular weight of 314.36 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-3-sulfamoylanilino)-4-oxobutanoate is sourced from PubChem (CID 61362191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).