1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-propan-2-ylsulfonylpiperazine

C19H24ClN3O2S — CID 56665726

IUPAC1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-propan-2-ylsulfonylpiperazine
SMILESCC(C)S(=O)(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C19H24ClN3O2S/c1-15(2)26(24,25)23-12-10-22(11-13-23)19(17-4-3-9-21-14-17)16-5-7-18(20)8-6-16/h3-9,14-15,19H,10-13H2,1-2H3
InChIKeyQMPYVFGEBXUMLO-UHFFFAOYSA-N
MW393.94 g/mol
LogP3.18
Rot. Bonds5

About 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-propan-2-ylsulfonylpiperazine

1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-propan-2-ylsulfonylpiperazine (PubChem CID 56665726) has the molecular formula C19H24ClN3O2S and a molecular weight of 393.94 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-propan-2-ylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-propan-2-ylsulfonylpiperazine
PubChem CID56665726
Molecular FormulaC19H24ClN3O2S
Molecular Weight393.94 g/mol
Exact Mass393.13
IUPAC Name1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-propan-2-ylsulfonylpiperazine
SMILESCC(C)S(=O)(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C19H24ClN3O2S/c1-15(2)26(24,25)23-12-10-22(11-13-23)19(17-4-3-9-21-14-17)16-5-7-18(20)8-6-16/h3-9,14-15,19H,10-13H2,1-2H3
InChIKeyQMPYVFGEBXUMLO-UHFFFAOYSA-N
XLogP3.18
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 53.18
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-propan-2-ylsulfonylpiperazine?
The IUPAC name of 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-propan-2-ylsulfonylpiperazine (CID 56665726) is 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-propan-2-ylsulfonylpiperazine.
What is the SMILES notation for 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-propan-2-ylsulfonylpiperazine?
The canonical SMILES for 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-propan-2-ylsulfonylpiperazine is CC(C)S(=O)(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-propan-2-ylsulfonylpiperazine?
The InChIKey is QMPYVFGEBXUMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2S/c1-15(2)26(24,25)23-12-10-22(11-13-23)19(17-4-3-9-21-14-17)16-5-7-18(20)8-6-16/h3-9,14-15,19H,10-13H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-propan-2-ylsulfonylpiperazine?
1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-propan-2-ylsulfonylpiperazine has a molecular weight of 393.94 g/mol, XLogP of 3.18, 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-propan-2-ylsulfonylpiperazine is sourced from PubChem (CID 56665726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).