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

C29H34FN3O3S — CID 4279992

IUPACN-(2,6-diethylphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1F
InChIInChI=1S/C29H34FN3O3S/c1-5-22-10-8-11-23(6-2)28(22)31-29(34)25-19-24(13-14-26(25)30)37(35,36)33-17-15-32(16-18-33)27-12-7-9-20(3)21(27)4/h7-14,19H,5-6,15-18H2,1-4H3,(H,31,34)
InChIKeyNLPLRYMIOZIMCT-UHFFFAOYSA-N
MW523.67 g/mol
LogP5.33
Rot. Bonds7

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

N-(2,6-diethylphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide (PubChem CID 4279992) has the molecular formula C29H34FN3O3S and a molecular weight of 523.67 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
PubChem CID4279992
Molecular FormulaC29H34FN3O3S
Molecular Weight523.67 g/mol
Exact Mass523.23
IUPAC NameN-(2,6-diethylphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1F
InChIInChI=1S/C29H34FN3O3S/c1-5-22-10-8-11-23(6-2)28(22)31-29(34)25-19-24(13-14-26(25)30)37(35,36)33-17-15-32(16-18-33)27-12-7-9-20(3)21(27)4/h7-14,19H,5-6,15-18H2,1-4H3,(H,31,34)
InChIKeyNLPLRYMIOZIMCT-UHFFFAOYSA-N
XLogP5.33
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
CID 15998852
N-(2,5-dimethoxyphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
CID 6616855
N-(2,6-diethylphenyl)-2-methyl-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968900
5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(2,6-dimethylphenyl)-2-fluorobenzamide
CID 4088835
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-ethyl-6-methylphenyl)benzamide
CID 28590817
5-(4-benzylpiperidin-1-yl)sulfonyl-N-(2,3-dimethylphenyl)-2-fluorobenzamide
CID 5142544
1-(2,3-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 694818
N-(3-chloro-2-methylphenyl)-2-fluoro-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzamide
CID 4068447
N-(2-bromophenyl)-5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide
CID 4104108
2-(3-chloro-2-methylphenyl)-1-[2-fluoro-5-(4-phenylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 157390737
N-(2,6-diethylphenyl)-2-methyl-5-methylsulfonylbenzamide
CID 26880459
5-(benzylsulfamoyl)-N-(2-ethyl-6-methylphenyl)-2-fluorobenzamide
CID 4094024

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide?
The IUPAC name of N-(2,6-diethylphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide (CID 4279992) is N-(2,6-diethylphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide?
The canonical SMILES for N-(2,6-diethylphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide is CCc1cccc(CC)c1NC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1F.
What is the InChIKey of N-(2,6-diethylphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide?
The InChIKey is NLPLRYMIOZIMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3S/c1-5-22-10-8-11-23(6-2)28(22)31-29(34)25-19-24(13-14-26(25)30)37(35,36)33-17-15-32(16-18-33)27-12-7-9-20(3)21(27)4/h7-14,19H,5-6,15-18H2,1-4H3,(H,31,34).
What are the key properties of N-(2,6-diethylphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide?
N-(2,6-diethylphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide has a molecular weight of 523.67 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2-fluorobenzamide is sourced from PubChem (CID 4279992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).