ethyl 4-[2-[benzyl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate

C17H25N3O5S — CID 982246

IUPACethyl 4-[2-[benzyl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1
InChIInChI=1S/C17H25N3O5S/c1-3-25-17(22)19-11-9-18(10-12-19)16(21)14-20(26(2,23)24)13-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3
InChIKeyWBQPHPWAKVEBSO-UHFFFAOYSA-N
MW383.47 g/mol
LogP0.75
Rot. Bonds6

About ethyl 4-[2-[benzyl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[benzyl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate (PubChem CID 982246) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 4-[2-[benzyl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[benzyl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate
PubChem CID982246
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Nameethyl 4-[2-[benzyl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1
InChIInChI=1S/C17H25N3O5S/c1-3-25-17(22)19-11-9-18(10-12-19)16(21)14-20(26(2,23)24)13-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3
InChIKeyWBQPHPWAKVEBSO-UHFFFAOYSA-N
XLogP0.75
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-[benzyl(methylsulfonyl)amino]acetyl]piperazine-1-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

N-Benzyl-N-(2-oxo-2-piperidin-1-yl-ethyl)-methanesulfonamide
CID 848132
N-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]methanesulfonamide
CID 6463729
4-Phenylmethanesulfonyl-piperazine-1-carboxylic acid ethyl ester
CID 646353
Ethyl 4-(2-phenylethenesulfonyl)piperazine-1-carboxylate
CID 737563
N-benzyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 848134
N-benzyl-N-[2-(morpholin-4-yl)-2-oxoethyl]methanesulfonamide
CID 892336
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 982232
N-Benzyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl]-methanesulfonamide
CID 1082605
N-[2-(4-Ethyl-piperazin-1-yl)-2-oxo-ethyl]-N-phenethyl-methanesulfonamide
CID 1093324
N-benzyl-N-[2-oxo-2-(1-pyrrolidinyl)ethyl]methanesulfonamide
CID 848131
N-benzyl-N-methyl-1-(methylsulfonyl)-4-piperidinecarboxamide
CID 900317
(4-Benzylpiperazin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 1005906

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[benzyl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[benzyl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate (CID 982246) is ethyl 4-[2-[benzyl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[benzyl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[benzyl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 4-[2-[benzyl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate?
The InChIKey is WBQPHPWAKVEBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-3-25-17(22)19-11-9-18(10-12-19)16(21)14-20(26(2,23)24)13-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3.
What are the key properties of ethyl 4-[2-[benzyl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[benzyl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[benzyl(methylsulfonyl)amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 982246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).