3-fluoro-4-methyl-5-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoylamino]benzamide

C25H26FN3O4S — CID 55971742

IUPAC3-fluoro-4-methyl-5-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoylamino]benzamide
SMILESCc1ccc(N(CCC(=O)Nc2cc(C(N)=O)cc(F)c2C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H26FN3O4S/c1-16-4-8-20(9-5-16)29(34(32,33)21-10-6-17(2)7-11-21)13-12-24(30)28-23-15-19(25(27)31)14-22(26)18(23)3/h4-11,14-15H,12-13H2,1-3H3,(H2,27,31)(H,28,30)
InChIKeyJXYGUQBUMCKJKM-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.07
Rot. Bonds8

About 3-fluoro-4-methyl-5-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoylamino]benzamide

3-fluoro-4-methyl-5-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoylamino]benzamide (PubChem CID 55971742) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoylamino]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoylamino]benzamide
PubChem CID55971742
Molecular FormulaC25H26FN3O4S
Molecular Weight483.57 g/mol
Exact Mass483.16
IUPAC Name3-fluoro-4-methyl-5-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoylamino]benzamide
SMILESCc1ccc(N(CCC(=O)Nc2cc(C(N)=O)cc(F)c2C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H26FN3O4S/c1-16-4-8-20(9-5-16)29(34(32,33)21-10-6-17(2)7-11-21)13-12-24(30)28-23-15-19(25(27)31)14-22(26)18(23)3/h4-11,14-15H,12-13H2,1-3H3,(H2,27,31)(H,28,30)
InChIKeyJXYGUQBUMCKJKM-UHFFFAOYSA-N
XLogP4.07
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 53279437
N-(2,4-dimethylphenyl)-2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1334839
N-(3-aminopropyl)-3-[N-(benzenesulfonyl)-4-methylanilino]propanamide;hydrochloride
CID 119408323
3-[[methyl-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoyl]amino]methyl]benzamide
CID 167990820
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
CID 2548359
N-(5-chloro-2-methylphenyl)-2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetamide
CID 3910967
3-[N-(benzenesulfonyl)-4-methylanilino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 4789315
N-(3-chloro-4-methylphenyl)-3-(N-(4-methylphenyl)sulfonylanilino)propanamide
CID 2521891
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(4-methylphenyl)acetamide
CID 1361908
methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
CID 126414847
2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
CID 119225111
(2R)-2-[3-[N-(benzenesulfonyl)-4-methylanilino]propanoylamino]propanoic acid
CID 119243865

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoylamino]benzamide?
The IUPAC name of 3-fluoro-4-methyl-5-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoylamino]benzamide (CID 55971742) is 3-fluoro-4-methyl-5-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoylamino]benzamide.
What is the SMILES notation for 3-fluoro-4-methyl-5-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoylamino]benzamide?
The canonical SMILES for 3-fluoro-4-methyl-5-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoylamino]benzamide is Cc1ccc(N(CCC(=O)Nc2cc(C(N)=O)cc(F)c2C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-fluoro-4-methyl-5-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoylamino]benzamide?
The InChIKey is JXYGUQBUMCKJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c1-16-4-8-20(9-5-16)29(34(32,33)21-10-6-17(2)7-11-21)13-12-24(30)28-23-15-19(25(27)31)14-22(26)18(23)3/h4-11,14-15H,12-13H2,1-3H3,(H2,27,31)(H,28,30).
What are the key properties of 3-fluoro-4-methyl-5-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoylamino]benzamide?
3-fluoro-4-methyl-5-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoylamino]benzamide has a molecular weight of 483.57 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanoylamino]benzamide is sourced from PubChem (CID 55971742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).