3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(2-methylphenyl)benzamide

C26H28FN3O3S — CID 3275797

IUPAC3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(2-methylphenyl)benzamide
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3cc(C(=O)Nc4ccccc4C)ccc3F)CC2)c1
InChIInChI=1S/C26H28FN3O3S/c1-18-8-9-20(3)24(16-18)29-12-14-30(15-13-29)34(32,33)25-17-21(10-11-22(25)27)26(31)28-23-7-5-4-6-19(23)2/h4-11,16-17H,12-15H2,1-3H3,(H,28,31)
InChIKeyTVWJTXVMYLGPRI-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.51
Rot. Bonds5

About 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(2-methylphenyl)benzamide

3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(2-methylphenyl)benzamide (PubChem CID 3275797) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(2-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(2-methylphenyl)benzamide
PubChem CID3275797
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC Name3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(2-methylphenyl)benzamide
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3cc(C(=O)Nc4ccccc4C)ccc3F)CC2)c1
InChIInChI=1S/C26H28FN3O3S/c1-18-8-9-20(3)24(16-18)29-12-14-30(15-13-29)34(32,33)25-17-21(10-11-22(25)27)26(31)28-23-7-5-4-6-19(23)2/h4-11,16-17H,12-15H2,1-3H3,(H,28,31)
InChIKeyTVWJTXVMYLGPRI-UHFFFAOYSA-N
XLogP4.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-(2-methylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 3275798
4-fluoro-N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 4089871
N-(2-chlorophenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26575157
methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate
CID 26864762
N-(3,4-difluorophenyl)-3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxamide
CID 53076852
N-(4-bromo-2-methylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 46450377
N-(2-fluorophenyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 2710293
N-(2,5-dimethylphenyl)-4-(4-methylpiperidin-1-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 46349313
4-fluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide
CID 4055666
4-fluoro-N-(3-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 3248945
N-(2-benzylphenyl)-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37024629
4-methyl-3-pyrrolidin-1-ylsulfonyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 50946761

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(2-methylphenyl)benzamide?
The IUPAC name of 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(2-methylphenyl)benzamide (CID 3275797) is 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(2-methylphenyl)benzamide.
What is the SMILES notation for 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(2-methylphenyl)benzamide?
The canonical SMILES for 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(2-methylphenyl)benzamide is Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cc(C(=O)Nc4ccccc4C)ccc3F)CC2)c1.
What is the InChIKey of 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(2-methylphenyl)benzamide?
The InChIKey is TVWJTXVMYLGPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c1-18-8-9-20(3)24(16-18)29-12-14-30(15-13-29)34(32,33)25-17-21(10-11-22(25)27)26(31)28-23-7-5-4-6-19(23)2/h4-11,16-17H,12-15H2,1-3H3,(H,28,31).
What are the key properties of 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(2-methylphenyl)benzamide?
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(2-methylphenyl)benzamide has a molecular weight of 481.59 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-4-fluoro-N-(2-methylphenyl)benzamide is sourced from PubChem (CID 3275797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).