1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one

C31H37FN4O3S — CID 58576772

IUPAC1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc(S(=O)(=O)c5ccc(F)cc5)cc4)CC3)CC2)cc1
InChIInChI=1S/C31H37FN4O3S/c1-24-2-8-28(9-3-24)35-22-20-34(21-23-35)17-16-31(37)36-18-14-27(15-19-36)33-26-6-12-30(13-7-26)40(38,39)29-10-4-25(32)5-11-29/h2-13,27,33H,14-23H2,1H3
InChIKeyKXDSIZPPXGYJJE-UHFFFAOYSA-N
MW564.73 g/mol
LogP4.58
Rot. Bonds8

About 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one

1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 58576772) has the molecular formula C31H37FN4O3S and a molecular weight of 564.73 g/mol. Its IUPAC name is 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID58576772
Molecular FormulaC31H37FN4O3S
Molecular Weight564.73 g/mol
Exact Mass564.26
IUPAC Name1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc(S(=O)(=O)c5ccc(F)cc5)cc4)CC3)CC2)cc1
InChIInChI=1S/C31H37FN4O3S/c1-24-2-8-28(9-3-24)35-22-20-34(21-23-35)17-16-31(37)36-18-14-27(15-19-36)33-26-6-12-30(13-7-26)40(38,39)29-10-4-25(32)5-11-29/h2-13,27,33H,14-23H2,1H3
InChIKeyKXDSIZPPXGYJJE-UHFFFAOYSA-N
XLogP4.58
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.73
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one (CID 58576772) is 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one is Cc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc(S(=O)(=O)c5ccc(F)cc5)cc4)CC3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is KXDSIZPPXGYJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN4O3S/c1-24-2-8-28(9-3-24)35-22-20-34(21-23-35)17-16-31(37)36-18-14-27(15-19-36)33-26-6-12-30(13-7-26)40(38,39)29-10-4-25(32)5-11-29/h2-13,27,33H,14-23H2,1H3.
What are the key properties of 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one?
1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 564.73 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-fluorophenyl)sulfonylanilino]piperidin-1-yl]-3-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 58576772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).