2-(4-chlorophenyl)sulfanyl-N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]acetamide

C24H23ClFN3OS — CID 4669884

IUPAC2-(4-chlorophenyl)sulfanyl-N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]acetamide
SMILESO=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C24H23ClFN3OS/c25-18-6-9-21(10-7-18)31-17-24(30)27-19-8-11-23(22(26)16-19)29-14-12-28(13-15-29)20-4-2-1-3-5-20/h1-11,16H,12-15,17H2,(H,27,30)
InChIKeyQPQGCGBDBCJRSH-UHFFFAOYSA-N
MW455.99 g/mol
LogP5.54
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]acetamide

2-(4-chlorophenyl)sulfanyl-N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]acetamide (PubChem CID 4669884) has the molecular formula C24H23ClFN3OS and a molecular weight of 455.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]acetamide
PubChem CID4669884
Molecular FormulaC24H23ClFN3OS
Molecular Weight455.99 g/mol
Exact Mass455.12
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]acetamide
SMILESO=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C24H23ClFN3OS/c25-18-6-9-21(10-7-18)31-17-24(30)27-19-8-11-23(22(26)16-19)29-14-12-28(13-15-29)20-4-2-1-3-5-20/h1-11,16H,12-15,17H2,(H,27,30)
InChIKeyQPQGCGBDBCJRSH-UHFFFAOYSA-N
XLogP5.54
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]acetamide (CID 4669884) is 2-(4-chlorophenyl)sulfanyl-N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]acetamide is O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(c3ccccc3)CC2)c(F)c1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is QPQGCGBDBCJRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3OS/c25-18-6-9-21(10-7-18)31-17-24(30)27-19-8-11-23(22(26)16-19)29-14-12-28(13-15-29)20-4-2-1-3-5-20/h1-11,16H,12-15,17H2,(H,27,30).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 455.99 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 4669884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).