2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C21H33N3O3S — CID 18532494

IUPAC2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C21H33N3O3S/c1-4-17(2)19-7-9-20(10-8-19)28(26,27)24-15-13-22(14-16-24)18(3)21(25)23-11-5-6-12-23/h7-10,17-18H,4-6,11-16H2,1-3H3
InChIKeyLUUCETMPTVEMNS-UHFFFAOYSA-N
MW407.58 g/mol
LogP2.52
Rot. Bonds6

About 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 18532494) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID18532494
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)N3CCCC3)CC2)cc1
InChIInChI=1S/C21H33N3O3S/c1-4-17(2)19-7-9-20(10-8-19)28(26,27)24-15-13-22(14-16-24)18(3)21(25)23-11-5-6-12-23/h7-10,17-18H,4-6,11-16H2,1-3H3
InChIKeyLUUCETMPTVEMNS-UHFFFAOYSA-N
XLogP2.52
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 18532494) is 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is CCC(C)c1ccc(S(=O)(=O)N2CCN(C(C)C(=O)N3CCCC3)CC2)cc1.
What is the InChIKey of 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is LUUCETMPTVEMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-4-17(2)19-7-9-20(10-8-19)28(26,27)24-15-13-22(14-16-24)18(3)21(25)23-11-5-6-12-23/h7-10,17-18H,4-6,11-16H2,1-3H3.
What are the key properties of 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 407.58 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 18532494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).