4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-phenoxyphenyl)benzamide

C29H25F2N3O4S — CID 3412770

IUPAC4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-phenoxyphenyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C29H25F2N3O4S/c30-25-8-4-5-9-27(25)33-16-18-34(19-17-33)39(36,37)28-20-21(10-15-26(28)31)29(35)32-22-11-13-24(14-12-22)38-23-6-2-1-3-7-23/h1-15,20H,16-19H2,(H,32,35)
InChIKeyOJRKUVIXALWQCP-UHFFFAOYSA-N
MW549.60 g/mol
LogP5.52
Rot. Bonds7

About 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-phenoxyphenyl)benzamide

4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-phenoxyphenyl)benzamide (PubChem CID 3412770) has the molecular formula C29H25F2N3O4S and a molecular weight of 549.60 g/mol. Its IUPAC name is 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-phenoxyphenyl)benzamide.

Molecular Properties

Compound Name4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-phenoxyphenyl)benzamide
PubChem CID3412770
Molecular FormulaC29H25F2N3O4S
Molecular Weight549.60 g/mol
Exact Mass549.15
IUPAC Name4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-phenoxyphenyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C29H25F2N3O4S/c30-25-8-4-5-9-27(25)33-16-18-34(19-17-33)39(36,37)28-20-21(10-15-26(28)31)29(35)32-22-11-13-24(14-12-22)38-23-6-2-1-3-7-23/h1-15,20H,16-19H2,(H,32,35)
InChIKeyOJRKUVIXALWQCP-UHFFFAOYSA-N
XLogP5.52
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.60
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-phenoxyphenyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-phenoxyphenyl)benzamide?
The IUPAC name of 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-phenoxyphenyl)benzamide (CID 3412770) is 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-phenoxyphenyl)benzamide.
What is the SMILES notation for 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-phenoxyphenyl)benzamide?
The canonical SMILES for 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-phenoxyphenyl)benzamide is O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1.
What is the InChIKey of 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-phenoxyphenyl)benzamide?
The InChIKey is OJRKUVIXALWQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N3O4S/c30-25-8-4-5-9-27(25)33-16-18-34(19-17-33)39(36,37)28-20-21(10-15-26(28)31)29(35)32-22-11-13-24(14-12-22)38-23-6-2-1-3-7-23/h1-15,20H,16-19H2,(H,32,35).
What are the key properties of 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-phenoxyphenyl)benzamide?
4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-phenoxyphenyl)benzamide has a molecular weight of 549.60 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-phenoxyphenyl)benzamide is sourced from PubChem (CID 3412770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).