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

C26H27F2N3O3S — CID 4055666

IUPAC4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c2)cc1
InChIInChI=1S/C26H27F2N3O3S/c1-18(2)19-7-10-21(11-8-19)29-26(32)20-9-12-23(28)25(17-20)35(33,34)31-15-13-30(14-16-31)24-6-4-3-5-22(24)27/h3-12,17-18H,13-16H2,1-2H3,(H,29,32)
InChIKeyIUCYCPXIDXTQNR-UHFFFAOYSA-N
MW499.58 g/mol
LogP4.85
Rot. Bonds6

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

4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide (PubChem CID 4055666) has the molecular formula C26H27F2N3O3S and a molecular weight of 499.58 g/mol. Its IUPAC name is 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide
PubChem CID4055666
Molecular FormulaC26H27F2N3O3S
Molecular Weight499.58 g/mol
Exact Mass499.17
IUPAC Name4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c2)cc1
InChIInChI=1S/C26H27F2N3O3S/c1-18(2)19-7-10-21(11-8-19)29-26(32)20-9-12-23(28)25(17-20)35(33,34)31-15-13-30(14-16-31)24-6-4-3-5-22(24)27/h3-12,17-18H,13-16H2,1-2H3,(H,29,32)
InChIKeyIUCYCPXIDXTQNR-UHFFFAOYSA-N
XLogP4.85
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 4089871
4-fluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 27241778
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011
4-fluoro-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92647831
3-[(2-chlorophenyl)methylsulfamoyl]-4-fluoro-N-(4-propan-2-ylphenyl)benzamide
CID 3526066
3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride
CID 126479373
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(2-methylphenyl)benzamide
CID 3275797
4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-2-ylbenzamide
CID 3900214
N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37023704
3-chloro-4-fluoro-N-(4-propan-2-ylphenyl)benzamide
CID 121261386
3-(diethylsulfamoyl)-4-fluoro-N-(4-propan-2-ylphenyl)benzamide
CID 4055507

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide?
The IUPAC name of 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide (CID 4055666) is 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide?
The canonical SMILES for 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide is CC(C)c1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(c4ccccc4F)CC3)c2)cc1.
What is the InChIKey of 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide?
The InChIKey is IUCYCPXIDXTQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O3S/c1-18(2)19-7-10-21(11-8-19)29-26(32)20-9-12-23(28)25(17-20)35(33,34)31-15-13-30(14-16-31)24-6-4-3-5-22(24)27/h3-12,17-18H,13-16H2,1-2H3,(H,29,32).
What are the key properties of 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide?
4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide has a molecular weight of 499.58 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 4055666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).