1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one

C21H32FN3O3S — CID 53194146

IUPAC1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCCC1(N2CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)CCN(C(=O)C(C)C)C1
InChIInChI=1S/C21H32FN3O3S/c1-5-21(8-9-23(15-21)20(26)16(2)3)24-10-12-25(13-11-24)29(27,28)19-14-18(22)7-6-17(19)4/h6-7,14,16H,5,8-13,15H2,1-4H3
InChIKeySVTRMORVXXDNEV-UHFFFAOYSA-N
MW425.57 g/mol
LogP2.48
Rot. Bonds5

About 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one

1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 53194146) has the molecular formula C21H32FN3O3S and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID53194146
Molecular FormulaC21H32FN3O3S
Molecular Weight425.57 g/mol
Exact Mass425.21
IUPAC Name1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCCC1(N2CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)CCN(C(=O)C(C)C)C1
InChIInChI=1S/C21H32FN3O3S/c1-5-21(8-9-23(15-21)20(26)16(2)3)24-10-12-25(13-11-24)29(27,28)19-14-18(22)7-6-17(19)4/h6-7,14,16H,5,8-13,15H2,1-4H3
InChIKeySVTRMORVXXDNEV-UHFFFAOYSA-N
XLogP2.48
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one (CID 53194146) is 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one is CCC1(N2CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)CCN(C(=O)C(C)C)C1.
What is the InChIKey of 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is SVTRMORVXXDNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O3S/c1-5-21(8-9-23(15-21)20(26)16(2)3)24-10-12-25(13-11-24)29(27,28)19-14-18(22)7-6-17(19)4/h6-7,14,16H,5,8-13,15H2,1-4H3.
What are the key properties of 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one?
1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 425.57 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-3-[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 53194146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).