ethane;1-ethyl-2-[4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]phenyl]piperazine

C21H28N2O2S — CID 70136304

IUPACethane;1-ethyl-2-[4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]phenyl]piperazine
SMILESCC.CCN1CCNCC1c1ccc(S(=O)c2cc3cc-3c2OC)cc1
InChIInChI=1S/C19H22N2O2S.C2H6/c1-3-21-9-8-20-12-17(21)13-4-6-15(7-5-13)24(22)18-11-14-10-16(14)19(18)23-2;1-2/h4-7,10-11,17,20H,3,8-9,12H2,1-2H3;1-2H3
InChIKeyRKXKAKMWJLZRMU-UHFFFAOYSA-N
MW372.53 g/mol
LogP3.83
Rot. Bonds5

About ethane;1-ethyl-2-[4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]phenyl]piperazine

ethane;1-ethyl-2-[4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]phenyl]piperazine (PubChem CID 70136304) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is ethane;1-ethyl-2-[4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]phenyl]piperazine.

Molecular Properties

Compound Nameethane;1-ethyl-2-[4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]phenyl]piperazine
PubChem CID70136304
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Nameethane;1-ethyl-2-[4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]phenyl]piperazine
SMILESCC.CCN1CCNCC1c1ccc(S(=O)c2cc3cc-3c2OC)cc1
InChIInChI=1S/C19H22N2O2S.C2H6/c1-3-21-9-8-20-12-17(21)13-4-6-15(7-5-13)24(22)18-11-14-10-16(14)19(18)23-2;1-2/h4-7,10-11,17,20H,3,8-9,12H2,1-2H3;1-2H3
InChIKeyRKXKAKMWJLZRMU-UHFFFAOYSA-N
XLogP3.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;1-ethyl-2-[4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]phenyl]piperazine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-2-[4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]phenyl]piperazine?
The IUPAC name of ethane;1-ethyl-2-[4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]phenyl]piperazine (CID 70136304) is ethane;1-ethyl-2-[4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]phenyl]piperazine.
What is the SMILES notation for ethane;1-ethyl-2-[4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]phenyl]piperazine?
The canonical SMILES for ethane;1-ethyl-2-[4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]phenyl]piperazine is CC.CCN1CCNCC1c1ccc(S(=O)c2cc3cc-3c2OC)cc1.
What is the InChIKey of ethane;1-ethyl-2-[4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]phenyl]piperazine?
The InChIKey is RKXKAKMWJLZRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S.C2H6/c1-3-21-9-8-20-12-17(21)13-4-6-15(7-5-13)24(22)18-11-14-10-16(14)19(18)23-2;1-2/h4-7,10-11,17,20H,3,8-9,12H2,1-2H3;1-2H3.
What are the key properties of ethane;1-ethyl-2-[4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]phenyl]piperazine?
ethane;1-ethyl-2-[4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]phenyl]piperazine has a molecular weight of 372.53 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-2-[4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]phenyl]piperazine is sourced from PubChem (CID 70136304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).