3-[benzyl(2-phenylethyl)sulfamoyl]-4-fluoro-N-(3-fluoro-4-methylphenyl)benzamide

C29H26F2N2O3S — CID 4089868

IUPAC3-[benzyl(2-phenylethyl)sulfamoyl]-4-fluoro-N-(3-fluoro-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N(CCc3ccccc3)Cc3ccccc3)c2)cc1F
InChIInChI=1S/C29H26F2N2O3S/c1-21-12-14-25(19-27(21)31)32-29(34)24-13-15-26(30)28(18-24)37(35,36)33(20-23-10-6-3-7-11-23)17-16-22-8-4-2-5-9-22/h2-15,18-19H,16-17,20H2,1H3,(H,32,34)
InChIKeyXMBPREXXKOCWLL-UHFFFAOYSA-N
MW520.60 g/mol
LogP5.96
Rot. Bonds9

About 3-[benzyl(2-phenylethyl)sulfamoyl]-4-fluoro-N-(3-fluoro-4-methylphenyl)benzamide

3-[benzyl(2-phenylethyl)sulfamoyl]-4-fluoro-N-(3-fluoro-4-methylphenyl)benzamide (PubChem CID 4089868) has the molecular formula C29H26F2N2O3S and a molecular weight of 520.60 g/mol. Its IUPAC name is 3-[benzyl(2-phenylethyl)sulfamoyl]-4-fluoro-N-(3-fluoro-4-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[benzyl(2-phenylethyl)sulfamoyl]-4-fluoro-N-(3-fluoro-4-methylphenyl)benzamide
PubChem CID4089868
Molecular FormulaC29H26F2N2O3S
Molecular Weight520.60 g/mol
Exact Mass520.16
IUPAC Name3-[benzyl(2-phenylethyl)sulfamoyl]-4-fluoro-N-(3-fluoro-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N(CCc3ccccc3)Cc3ccccc3)c2)cc1F
InChIInChI=1S/C29H26F2N2O3S/c1-21-12-14-25(19-27(21)31)32-29(34)24-13-15-26(30)28(18-24)37(35,36)33(20-23-10-6-3-7-11-23)17-16-22-8-4-2-5-9-22/h2-15,18-19H,16-17,20H2,1H3,(H,32,34)
InChIKeyXMBPREXXKOCWLL-UHFFFAOYSA-N
XLogP5.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[benzyl(ethyl)sulfamoyl]-N-(3-chlorophenyl)-4-fluorobenzamide
CID 4229430
4-fluoro-N-(3-fluoro-4-methylphenyl)-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 4089871
N-benzyl-3-(diethylsulfamoyl)-4-fluorobenzamide
CID 26534788
3,4-difluoro-N-[4-(2-phenylethylamino)phenyl]benzamide
CID 112983258
N-(3,4-dimethylphenyl)-2-[(2,5-dimethylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 100782385
N-(3-fluoro-4-methylphenyl)-3-phenylpropanamide
CID 668304
3-[benzyl(ethyl)sulfamoyl]-N-(3-chloro-4-methoxyphenyl)-4-methoxybenzamide
CID 2712878
2-[benzenesulfonyl(2-phenylethyl)amino]-N-(3,4-difluorophenyl)acetamide
CID 28543265
3-(diethylsulfamoyl)-N-(3-ethylphenyl)-4-methylbenzamide
CID 26736506
3-(diethylsulfamoyl)-4-fluoro-N-(4-propan-2-ylphenyl)benzamide
CID 4055507
4-fluoro-N-(3-fluoro-4-methylphenyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4089870
3-fluoro-4-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328987

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(2-phenylethyl)sulfamoyl]-4-fluoro-N-(3-fluoro-4-methylphenyl)benzamide?
The IUPAC name of 3-[benzyl(2-phenylethyl)sulfamoyl]-4-fluoro-N-(3-fluoro-4-methylphenyl)benzamide (CID 4089868) is 3-[benzyl(2-phenylethyl)sulfamoyl]-4-fluoro-N-(3-fluoro-4-methylphenyl)benzamide.
What is the SMILES notation for 3-[benzyl(2-phenylethyl)sulfamoyl]-4-fluoro-N-(3-fluoro-4-methylphenyl)benzamide?
The canonical SMILES for 3-[benzyl(2-phenylethyl)sulfamoyl]-4-fluoro-N-(3-fluoro-4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N(CCc3ccccc3)Cc3ccccc3)c2)cc1F.
What is the InChIKey of 3-[benzyl(2-phenylethyl)sulfamoyl]-4-fluoro-N-(3-fluoro-4-methylphenyl)benzamide?
The InChIKey is XMBPREXXKOCWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N2O3S/c1-21-12-14-25(19-27(21)31)32-29(34)24-13-15-26(30)28(18-24)37(35,36)33(20-23-10-6-3-7-11-23)17-16-22-8-4-2-5-9-22/h2-15,18-19H,16-17,20H2,1H3,(H,32,34).
What are the key properties of 3-[benzyl(2-phenylethyl)sulfamoyl]-4-fluoro-N-(3-fluoro-4-methylphenyl)benzamide?
3-[benzyl(2-phenylethyl)sulfamoyl]-4-fluoro-N-(3-fluoro-4-methylphenyl)benzamide has a molecular weight of 520.60 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(2-phenylethyl)sulfamoyl]-4-fluoro-N-(3-fluoro-4-methylphenyl)benzamide is sourced from PubChem (CID 4089868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).