ethyl 4-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate

C18H27N3O5S — CID 1085929

IUPACethyl 4-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)CC1
InChIInChI=1S/C18H27N3O5S/c1-5-26-18(23)20-10-8-19(9-11-20)17(22)13-21(27(4,24)25)16-12-14(2)6-7-15(16)3/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyDDWGTORLIGQEGQ-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.37
Rot. Bonds5

About ethyl 4-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate (PubChem CID 1085929) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 4-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
PubChem CID1085929
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Nameethyl 4-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)CC1
InChIInChI=1S/C18H27N3O5S/c1-5-26-18(23)20-10-8-19(9-11-20)17(22)13-21(27(4,24)25)16-12-14(2)6-7-15(16)3/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyDDWGTORLIGQEGQ-UHFFFAOYSA-N
XLogP1.37
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]acetyl]piperazine-1-carboxylate
CID 92663813
ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1148688
ethyl 4-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1148753
ethyl 4-[2-(3-chloro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1143028
ethyl 4-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1006889
2-[N-(dimethylsulfamoyl)-2,5-dimethylanilino]-1-piperidin-1-ylethanone
CID 53281969
N-(2,5-dimethylphenyl)-4-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1339263
N-(2-methoxy-5-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 1148586
N-(2,5-dimethylphenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113142126
ethyl 4-[2-(N-acetyl-2-methoxy-5-methylanilino)acetyl]piperazine-1-carboxylate
CID 113174079
N-(5-chloro-2-methylphenyl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 1145387
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 92676378

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate (CID 1085929) is ethyl 4-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
The InChIKey is DDWGTORLIGQEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-5-26-18(23)20-10-8-19(9-11-20)17(22)13-21(27(4,24)25)16-12-14(2)6-7-15(16)3/h6-7,12H,5,8-11,13H2,1-4H3.
What are the key properties of ethyl 4-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 1085929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).