N-(3-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide

C21H26FN3O3S — CID 2264965

IUPACN-(3-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H26FN3O3S/c1-16(2)17-6-8-20(9-7-17)29(27,28)25-12-10-24(11-13-25)15-21(26)23-19-5-3-4-18(22)14-19/h3-9,14,16H,10-13,15H2,1-2H3,(H,23,26)
InChIKeyDTHHDPXMGUQXDA-UHFFFAOYSA-N
MW419.52 g/mol
LogP2.89
Rot. Bonds6

About N-(3-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide

N-(3-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide (PubChem CID 2264965) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
PubChem CID2264965
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC NameN-(3-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C21H26FN3O3S/c1-16(2)17-6-8-20(9-7-17)29(27,28)25-12-10-24(11-13-25)15-21(26)23-19-5-3-4-18(22)14-19/h3-9,14,16H,10-13,15H2,1-2H3,(H,23,26)
InChIKeyDTHHDPXMGUQXDA-UHFFFAOYSA-N
XLogP2.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide (CID 2264965) is N-(3-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide is CC(C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1.
What is the InChIKey of N-(3-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide?
The InChIKey is DTHHDPXMGUQXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-16(2)17-6-8-20(9-7-17)29(27,28)25-12-10-24(11-13-25)15-21(26)23-19-5-3-4-18(22)14-19/h3-9,14,16H,10-13,15H2,1-2H3,(H,23,26).
What are the key properties of N-(3-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide?
N-(3-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide has a molecular weight of 419.52 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide is sourced from PubChem (CID 2264965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).