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

C21H28N2O2S — CID 70136978

IUPACethane;1-ethyl-4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]-2-phenylpiperazine
SMILESCC.CCN1CCN(S(=O)c2cc3cc-3c2OC)CC1c1ccccc1
InChIInChI=1S/C19H22N2O2S.C2H6/c1-3-20-9-10-21(13-17(20)14-7-5-4-6-8-14)24(22)18-12-15-11-16(15)19(18)23-2;1-2/h4-8,11-12,17H,3,9-10,13H2,1-2H3;1-2H3
InChIKeyBXVLJGJVPCOCFF-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.10
Rot. Bonds5

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

ethane;1-ethyl-4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]-2-phenylpiperazine (PubChem CID 70136978) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is ethane;1-ethyl-4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]-2-phenylpiperazine.

Molecular Properties

Compound Nameethane;1-ethyl-4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]-2-phenylpiperazine
PubChem CID70136978
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Nameethane;1-ethyl-4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]-2-phenylpiperazine
SMILESCC.CCN1CCN(S(=O)c2cc3cc-3c2OC)CC1c1ccccc1
InChIInChI=1S/C19H22N2O2S.C2H6/c1-3-20-9-10-21(13-17(20)14-7-5-4-6-8-14)24(22)18-12-15-11-16(15)19(18)23-2;1-2/h4-8,11-12,17H,3,9-10,13H2,1-2H3;1-2H3
InChIKeyBXVLJGJVPCOCFF-UHFFFAOYSA-N
XLogP4.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]-2-phenylpiperazine?
The IUPAC name of ethane;1-ethyl-4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]-2-phenylpiperazine (CID 70136978) is ethane;1-ethyl-4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]-2-phenylpiperazine.
What is the SMILES notation for ethane;1-ethyl-4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]-2-phenylpiperazine?
The canonical SMILES for ethane;1-ethyl-4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]-2-phenylpiperazine is CC.CCN1CCN(S(=O)c2cc3cc-3c2OC)CC1c1ccccc1.
What is the InChIKey of ethane;1-ethyl-4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]-2-phenylpiperazine?
The InChIKey is BXVLJGJVPCOCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S.C2H6/c1-3-20-9-10-21(13-17(20)14-7-5-4-6-8-14)24(22)18-12-15-11-16(15)19(18)23-2;1-2/h4-8,11-12,17H,3,9-10,13H2,1-2H3;1-2H3.
What are the key properties of ethane;1-ethyl-4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]-2-phenylpiperazine?
ethane;1-ethyl-4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]-2-phenylpiperazine has a molecular weight of 372.53 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-4-[(2-methoxy-3-bicyclo[3.1.0]hexa-1,3,5-trienyl)sulfinyl]-2-phenylpiperazine is sourced from PubChem (CID 70136978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).