5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide

C25H25ClFN3O3S — CID 4088835

IUPAC5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide
SMILESCc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1F
InChIInChI=1S/C25H25ClFN3O3S/c1-17-5-3-6-18(2)24(17)28-25(31)22-16-21(9-10-23(22)27)34(32,33)30-13-11-29(12-14-30)20-8-4-7-19(26)15-20/h3-10,15-16H,11-14H2,1-2H3,(H,28,31)
InChIKeyFWRDFTVTHRVLKQ-UHFFFAOYSA-N
MW502.01 g/mol
LogP4.86
Rot. Bonds5

About 5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide

5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide (PubChem CID 4088835) has the molecular formula C25H25ClFN3O3S and a molecular weight of 502.01 g/mol. Its IUPAC name is 5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide.

Molecular Properties

Compound Name5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide
PubChem CID4088835
Molecular FormulaC25H25ClFN3O3S
Molecular Weight502.01 g/mol
Exact Mass501.13
IUPAC Name5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide
SMILESCc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1F
InChIInChI=1S/C25H25ClFN3O3S/c1-17-5-3-6-18(2)24(17)28-25(31)22-16-21(9-10-23(22)27)34(32,33)30-13-11-29(12-14-30)20-8-4-7-19(26)15-20/h3-10,15-16H,11-14H2,1-2H3,(H,28,31)
InChIKeyFWRDFTVTHRVLKQ-UHFFFAOYSA-N
XLogP4.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.01
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(3,4-dichlorophenyl)-2-fluorobenzamide
CID 4179172
N-(2,6-diethylphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
CID 4279992
N-(2,4-dichlorophenyl)-2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide
CID 6616787
2-(3-chloro-2-methylphenyl)-1-[2-fluoro-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 157390737
N-(2,6-dimethylphenyl)-5-[(2,6-dimethylphenyl)sulfamoyl]-2-fluorobenzamide
CID 5158295
N-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
CID 15998852
2-chloro-N-(4-methylphenyl)-5-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 4857710
1-(3-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 1068546
1-(4-chlorophenyl)-4-(4-fluoro-3-methylphenyl)sulfonylpiperazine
CID 113076680
2-methyl-5-(4-phenylpiperazin-1-yl)sulfonylbenzoic acid
CID 45466358
2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide
CID 3585654
N-(3-chloro-2-methylphenyl)-2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide
CID 4068447

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide?
The IUPAC name of 5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide (CID 4088835) is 5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide.
What is the SMILES notation for 5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide?
The canonical SMILES for 5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide is Cc1cccc(C)c1NC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1F.
What is the InChIKey of 5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide?
The InChIKey is FWRDFTVTHRVLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O3S/c1-17-5-3-6-18(2)24(17)28-25(31)22-16-21(9-10-23(22)27)34(32,33)30-13-11-29(12-14-30)20-8-4-7-19(26)15-20/h3-10,15-16H,11-14H2,1-2H3,(H,28,31).
What are the key properties of 5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide?
5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide has a molecular weight of 502.01 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide is sourced from PubChem (CID 4088835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).