1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-ethylsulfonylpiperazine

C18H22ClN3O2S — CID 56668896

IUPAC1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C18H22ClN3O2S/c1-2-25(23,24)22-12-10-21(11-13-22)18(16-4-3-9-20-14-16)15-5-7-17(19)8-6-15/h3-9,14,18H,2,10-13H2,1H3
InChIKeySIGOLSHECNDVIW-UHFFFAOYSA-N
MW379.91 g/mol
LogP2.79
Rot. Bonds5

About 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-ethylsulfonylpiperazine

1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-ethylsulfonylpiperazine (PubChem CID 56668896) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-ethylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-ethylsulfonylpiperazine
PubChem CID56668896
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-ethylsulfonylpiperazine
SMILESCCS(=O)(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C18H22ClN3O2S/c1-2-25(23,24)22-12-10-21(11-13-22)18(16-4-3-9-20-14-16)15-5-7-17(19)8-6-15/h3-9,14,18H,2,10-13H2,1H3
InChIKeySIGOLSHECNDVIW-UHFFFAOYSA-N
XLogP2.79
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-ethylsulfonylpiperazine?
The IUPAC name of 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-ethylsulfonylpiperazine (CID 56668896) is 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-ethylsulfonylpiperazine.
What is the SMILES notation for 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-ethylsulfonylpiperazine?
The canonical SMILES for 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-ethylsulfonylpiperazine is CCS(=O)(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-ethylsulfonylpiperazine?
The InChIKey is SIGOLSHECNDVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-2-25(23,24)22-12-10-21(11-13-22)18(16-4-3-9-20-14-16)15-5-7-17(19)8-6-15/h3-9,14,18H,2,10-13H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-ethylsulfonylpiperazine?
1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-ethylsulfonylpiperazine has a molecular weight of 379.91 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-ethylsulfonylpiperazine is sourced from PubChem (CID 56668896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).