ethyl 1-methyl-4-[methyl-[2-[3-(1,2-oxazol-5-yl)anilino]-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate

C20H22N4O6S — CID 46284051

IUPACethyl 1-methyl-4-[methyl-[2-[3-(1,2-oxazol-5-yl)anilino]-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3ccno3)c2)cn1C
InChIInChI=1S/C20H22N4O6S/c1-4-29-20(26)17-11-16(12-23(17)2)31(27,28)24(3)13-19(25)22-15-7-5-6-14(10-15)18-8-9-21-30-18/h5-12H,4,13H2,1-3H3,(H,22,25)
InChIKeyPKLKDJQPDNPEHF-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.12
Rot. Bonds8

About ethyl 1-methyl-4-[methyl-[2-[3-(1,2-oxazol-5-yl)anilino]-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate

ethyl 1-methyl-4-[methyl-[2-[3-(1,2-oxazol-5-yl)anilino]-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate (PubChem CID 46284051) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is ethyl 1-methyl-4-[methyl-[2-[3-(1,2-oxazol-5-yl)anilino]-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[methyl-[2-[3-(1,2-oxazol-5-yl)anilino]-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate
PubChem CID46284051
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Nameethyl 1-methyl-4-[methyl-[2-[3-(1,2-oxazol-5-yl)anilino]-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3ccno3)c2)cn1C
InChIInChI=1S/C20H22N4O6S/c1-4-29-20(26)17-11-16(12-23(17)2)31(27,28)24(3)13-19(25)22-15-7-5-6-14(10-15)18-8-9-21-30-18/h5-12H,4,13H2,1-3H3,(H,22,25)
InChIKeyPKLKDJQPDNPEHF-UHFFFAOYSA-N
XLogP2.12
TPSA123.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-methyl-4-[methyl-[2-[3-(1,2-oxazol-5-yl)anilino]-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 1-methyl-4-[methyl-[2-(3-methylanilino)-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate
CID 46284046
ethyl 4-[[2-(3,4-dimethylanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
CID 46284020
methyl 4-[[2-(4-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
CID 46283934
ethyl 1-methyl-4-[methyl-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfamoyl]pyrrole-2-carboxylate
CID 46284021
ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
CID 20930139
ethyl 4-[(3-ethoxycarbonylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 6623746
ethyl 4-[(2-methoxyphenyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
CID 22515821
2-[(4-ethoxyphenyl)sulfonyl-methylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 100798617
N-[3-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]propanamide
CID 38024472
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 24648914
ethyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 2197414
ethyl 5-[4-methoxy-3-[[3-(1,2-oxazol-5-yl)phenyl]sulfamoyl]phenyl]-1,2-oxazole-3-carboxylate
CID 20941103

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[methyl-[2-[3-(1,2-oxazol-5-yl)anilino]-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[methyl-[2-[3-(1,2-oxazol-5-yl)anilino]-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate (CID 46284051) is ethyl 1-methyl-4-[methyl-[2-[3-(1,2-oxazol-5-yl)anilino]-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[methyl-[2-[3-(1,2-oxazol-5-yl)anilino]-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[methyl-[2-[3-(1,2-oxazol-5-yl)anilino]-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3ccno3)c2)cn1C.
What is the InChIKey of ethyl 1-methyl-4-[methyl-[2-[3-(1,2-oxazol-5-yl)anilino]-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate?
The InChIKey is PKLKDJQPDNPEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-4-29-20(26)17-11-16(12-23(17)2)31(27,28)24(3)13-19(25)22-15-7-5-6-14(10-15)18-8-9-21-30-18/h5-12H,4,13H2,1-3H3,(H,22,25).
What are the key properties of ethyl 1-methyl-4-[methyl-[2-[3-(1,2-oxazol-5-yl)anilino]-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate?
ethyl 1-methyl-4-[methyl-[2-[3-(1,2-oxazol-5-yl)anilino]-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate has a molecular weight of 446.49 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[methyl-[2-[3-(1,2-oxazol-5-yl)anilino]-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 46284051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).