ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate

C17H27N3O5S — CID 20930139

IUPACethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N(C)CC(=O)N2CCCCCC2)cn1C
InChIInChI=1S/C17H27N3O5S/c1-4-25-17(22)15-11-14(12-18(15)2)26(23,24)19(3)13-16(21)20-9-7-5-6-8-10-20/h11-12H,4-10,13H2,1-3H3
InChIKeyMBMWMYZLXAZFHI-UHFFFAOYSA-N
MW385.49 g/mol
LogP1.22
Rot. Bonds6

About ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate

ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate (PubChem CID 20930139) has the molecular formula C17H27N3O5S and a molecular weight of 385.49 g/mol. Its IUPAC name is ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
PubChem CID20930139
Molecular FormulaC17H27N3O5S
Molecular Weight385.49 g/mol
Exact Mass385.17
IUPAC Nameethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N(C)CC(=O)N2CCCCCC2)cn1C
InChIInChI=1S/C17H27N3O5S/c1-4-25-17(22)15-11-14(12-18(15)2)26(23,24)19(3)13-16(21)20-9-7-5-6-8-10-20/h11-12H,4-10,13H2,1-3H3
InChIKeyMBMWMYZLXAZFHI-UHFFFAOYSA-N
XLogP1.22
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[2-(3,4-dimethylanilino)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
CID 46284020
ethyl 1-methyl-4-[methyl-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfamoyl]pyrrole-2-carboxylate
CID 46284021
N-[2-(azepan-1-yl)-2-oxoethyl]-4-ethoxy-N,3-dimethylbenzenesulfonamide
CID 45373770
ethyl 1-methyl-4-[methyl-[2-(3-methylanilino)-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate
CID 46284046
methyl 4-[[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
CID 20930128
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 46648352
ethyl 4-[(2-methoxyphenyl)-methylsulfamoyl]-1-methylpyrrole-2-carboxylate
CID 22515821
ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate
CID 2485823
N-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
CID 31700565
ethyl 1-methyl-4-[2-(4-piperidin-1-ylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylpyrrole-2-carboxylate
CID 50760381
ethyl 1-methyl-4-[methyl-[2-[3-(1,2-oxazol-5-yl)anilino]-2-oxoethyl]sulfamoyl]pyrrole-2-carboxylate
CID 46284051
5-(azocane-1-carbonyl)-1-methylpyrrole-3-sulfonamide
CID 60708680

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate (CID 20930139) is ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N(C)CC(=O)N2CCCCCC2)cn1C.
What is the InChIKey of ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is MBMWMYZLXAZFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O5S/c1-4-25-17(22)15-11-14(12-18(15)2)26(23,24)19(3)13-16(21)20-9-7-5-6-8-10-20/h11-12H,4-10,13H2,1-3H3.
What are the key properties of ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate?
ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(azepan-1-yl)-2-oxoethyl]-methylsulfamoyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 20930139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).