2-fluoro-N-[3-oxo-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propyl]benzenesulfonamide

C22H28FN3O5S2 — CID 24978708

IUPAC2-fluoro-N-[3-oxo-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propyl]benzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H28FN3O5S2/c1-17(2)18-7-9-19(10-8-18)33(30,31)26-15-13-25(14-16-26)22(27)11-12-24-32(28,29)21-6-4-3-5-20(21)23/h3-10,17,24H,11-16H2,1-2H3
InChIKeyFYZUOJRHJZIFLT-UHFFFAOYSA-N
MW497.61 g/mol
LogP2.15
Rot. Bonds8

About 2-fluoro-N-[3-oxo-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propyl]benzenesulfonamide

2-fluoro-N-[3-oxo-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propyl]benzenesulfonamide (PubChem CID 24978708) has the molecular formula C22H28FN3O5S2 and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-fluoro-N-[3-oxo-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[3-oxo-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propyl]benzenesulfonamide
PubChem CID24978708
Molecular FormulaC22H28FN3O5S2
Molecular Weight497.61 g/mol
Exact Mass497.15
IUPAC Name2-fluoro-N-[3-oxo-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propyl]benzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H28FN3O5S2/c1-17(2)18-7-9-19(10-8-18)33(30,31)26-15-13-25(14-16-26)22(27)11-12-24-32(28,29)21-6-4-3-5-20(21)23/h3-10,17,24H,11-16H2,1-2H3
InChIKeyFYZUOJRHJZIFLT-UHFFFAOYSA-N
XLogP2.15
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-oxo-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[3-oxo-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propyl]benzenesulfonamide (CID 24978708) is 2-fluoro-N-[3-oxo-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[3-oxo-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[3-oxo-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propyl]benzenesulfonamide is CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CCNS(=O)(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of 2-fluoro-N-[3-oxo-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propyl]benzenesulfonamide?
The InChIKey is FYZUOJRHJZIFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O5S2/c1-17(2)18-7-9-19(10-8-18)33(30,31)26-15-13-25(14-16-26)22(27)11-12-24-32(28,29)21-6-4-3-5-20(21)23/h3-10,17,24H,11-16H2,1-2H3.
What are the key properties of 2-fluoro-N-[3-oxo-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propyl]benzenesulfonamide?
2-fluoro-N-[3-oxo-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propyl]benzenesulfonamide has a molecular weight of 497.61 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-oxo-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 24978708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).