1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone

C20H24FN3O3S2 — CID 2432693

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN3O3S2/c21-16-3-5-17(6-4-16)22-11-13-23(14-12-22)19(25)15-18-7-8-20(28-18)29(26,27)24-9-1-2-10-24/h3-8H,1-2,9-15H2
InChIKeyTWISERKDGSNUJB-UHFFFAOYSA-N
MW437.56 g/mol
LogP2.56
Rot. Bonds5

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone (PubChem CID 2432693) has the molecular formula C20H24FN3O3S2 and a molecular weight of 437.56 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
PubChem CID2432693
Molecular FormulaC20H24FN3O3S2
Molecular Weight437.56 g/mol
Exact Mass437.12
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H24FN3O3S2/c21-16-3-5-17(6-4-16)22-11-13-23(14-12-22)19(25)15-18-7-8-20(28-18)29(26,27)24-9-1-2-10-24/h3-8H,1-2,9-15H2
InChIKeyTWISERKDGSNUJB-UHFFFAOYSA-N
XLogP2.56
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone (CID 2432693) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone is O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone?
The InChIKey is TWISERKDGSNUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3S2/c21-16-3-5-17(6-4-16)22-11-13-23(14-12-22)19(25)15-18-7-8-20(28-18)29(26,27)24-9-1-2-10-24/h3-8H,1-2,9-15H2.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone has a molecular weight of 437.56 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone is sourced from PubChem (CID 2432693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).