2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)propanamide

C28H32FN3O4S — CID 132732542

IUPAC2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32FN3O4S/c1-21(2)18-30-28(34)22(3)31(19-23-12-6-4-7-13-23)27(33)20-32(26-17-11-10-16-25(26)29)37(35,36)24-14-8-5-9-15-24/h4-17,21-22H,18-20H2,1-3H3,(H,30,34)
InChIKeyUTWMJTFPRGULEL-UHFFFAOYSA-N
MW525.65 g/mol
LogP4.21
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)propanamide

2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)propanamide (PubChem CID 132732542) has the molecular formula C28H32FN3O4S and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)propanamide
PubChem CID132732542
Molecular FormulaC28H32FN3O4S
Molecular Weight525.65 g/mol
Exact Mass525.21
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H32FN3O4S/c1-21(2)18-30-28(34)22(3)31(19-23-12-6-4-7-13-23)27(33)20-32(26-17-11-10-16-25(26)29)37(35,36)24-14-8-5-9-15-24/h4-17,21-22H,18-20H2,1-3H3,(H,30,34)
InChIKeyUTWMJTFPRGULEL-UHFFFAOYSA-N
XLogP4.21
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132735964
2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132739309
(2S)-2-[(4-bromophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100732737
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132744373
2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132727320
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133205118
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132683892
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100677931
(2R)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125068026
2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132742998
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530674
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132738102

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)propanamide (CID 132732542) is 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)propanamide?
The InChIKey is UTWMJTFPRGULEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4S/c1-21(2)18-30-28(34)22(3)31(19-23-12-6-4-7-13-23)27(33)20-32(26-17-11-10-16-25(26)29)37(35,36)24-14-8-5-9-15-24/h4-17,21-22H,18-20H2,1-3H3,(H,30,34).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)propanamide?
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)propanamide has a molecular weight of 525.65 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-benzylamino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132732542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).