[5-(4-chlorophenyl)pyrazolidin-3-yl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone

C20H21ClF2N4O3S — CID 52991531

IUPAC[5-(4-chlorophenyl)pyrazolidin-3-yl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CC(c2ccc(Cl)cc2)NN1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H21ClF2N4O3S/c21-14-3-1-13(2-4-14)18-12-19(25-24-18)20(28)26-7-9-27(10-8-26)31(29,30)15-5-6-16(22)17(23)11-15/h1-6,11,18-19,24-25H,7-10,12H2
InChIKeyYJOKBNIFWMSOMZ-UHFFFAOYSA-N
MW470.93 g/mol
LogP2.06
Rot. Bonds4

About [5-(4-chlorophenyl)pyrazolidin-3-yl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone

[5-(4-chlorophenyl)pyrazolidin-3-yl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 52991531) has the molecular formula C20H21ClF2N4O3S and a molecular weight of 470.93 g/mol. Its IUPAC name is [5-(4-chlorophenyl)pyrazolidin-3-yl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)pyrazolidin-3-yl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID52991531
Molecular FormulaC20H21ClF2N4O3S
Molecular Weight470.93 g/mol
Exact Mass470.10
IUPAC Name[5-(4-chlorophenyl)pyrazolidin-3-yl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1CC(c2ccc(Cl)cc2)NN1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C20H21ClF2N4O3S/c21-14-3-1-13(2-4-14)18-12-19(25-24-18)20(28)26-7-9-27(10-8-26)31(29,30)15-5-6-16(22)17(23)11-15/h1-6,11,18-19,24-25H,7-10,12H2
InChIKeyYJOKBNIFWMSOMZ-UHFFFAOYSA-N
XLogP2.06
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)pyrazolidin-3-yl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [5-(4-chlorophenyl)pyrazolidin-3-yl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 52991531) is [5-(4-chlorophenyl)pyrazolidin-3-yl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [5-(4-chlorophenyl)pyrazolidin-3-yl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [5-(4-chlorophenyl)pyrazolidin-3-yl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone is O=C(C1CC(c2ccc(Cl)cc2)NN1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1.
What is the InChIKey of [5-(4-chlorophenyl)pyrazolidin-3-yl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is YJOKBNIFWMSOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N4O3S/c21-14-3-1-13(2-4-14)18-12-19(25-24-18)20(28)26-7-9-27(10-8-26)31(29,30)15-5-6-16(22)17(23)11-15/h1-6,11,18-19,24-25H,7-10,12H2.
What are the key properties of [5-(4-chlorophenyl)pyrazolidin-3-yl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone?
[5-(4-chlorophenyl)pyrazolidin-3-yl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 470.93 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)pyrazolidin-3-yl]-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 52991531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).