ethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzoate

C16H21N3O4S — CID 4122067

IUPACethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C16H21N3O4S/c1-2-23-16(20)14-4-6-15(7-5-14)24(21,22)19-12-10-18(11-13-19)9-3-8-17/h4-7H,2-3,9-13H2,1H3
InChIKeyKIAZMPWRYUWERA-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.08
Rot. Bonds6

About ethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 4122067) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is ethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID4122067
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Nameethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C16H21N3O4S/c1-2-23-16(20)14-4-6-15(7-5-14)24(21,22)19-12-10-18(11-13-19)9-3-8-17/h4-7H,2-3,9-13H2,1H3
InChIKeyKIAZMPWRYUWERA-UHFFFAOYSA-N
XLogP1.08
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzoate 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

4-[(2,6-Dimethylmorpholin-4-yl)sulfonyl]benzoic acid
CID 2770973
Ethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 2405728
Ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate
CID 23605217
Probenecid sodium
CID 23662399
1-(4-(Ethoxycarbonyl)benzenesulfonyl)piperidine-4-carboxylic acid
CID 2405280
4-(4-Cyclohex-3-enylmethyl-piperazine-1-sulfonyl)-benzoic acid ethyl ester
CID 647403
4-(Azepane-1-sulfonyl)-benzoic acid methyl ester
CID 648590
1-(4-Ethoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 651852
1-(4-Methoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 653545
Ethyl 4-(piperazine-1-sulfonyl)benzoate
CID 2367439
[2-[(Dimethylamino)methyl]cyclohexyl] 4-(diethylsulfamoyl)benzoate
CID 2997781
Methyl 2-fluoro-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoate
CID 3238512

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzoate (CID 4122067) is ethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is KIAZMPWRYUWERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-2-23-16(20)14-4-6-15(7-5-14)24(21,22)19-12-10-18(11-13-19)9-3-8-17/h4-7H,2-3,9-13H2,1H3.
What are the key properties of ethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 351.43 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-cyanoethyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 4122067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).