2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

C25H35FN4O4S — CID 132680867

IUPAC2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C
InChIInChI=1S/C25H35FN4O4S/c1-5-17-27-25(32)22(6-2)29(18-16-20-12-8-7-9-13-20)24(31)19-30(35(33,34)28(3)4)23-15-11-10-14-21(23)26/h7-15,22H,5-6,16-19H2,1-4H3,(H,27,32)
InChIKeyDIDHVHLPOGMDDR-UHFFFAOYSA-N
MW506.64 g/mol
LogP2.81
Rot. Bonds13

About 2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 132680867) has the molecular formula C25H35FN4O4S and a molecular weight of 506.64 g/mol. Its IUPAC name is 2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID132680867
Molecular FormulaC25H35FN4O4S
Molecular Weight506.64 g/mol
Exact Mass506.24
IUPAC Name2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C
InChIInChI=1S/C25H35FN4O4S/c1-5-17-27-25(32)22(6-2)29(18-16-20-12-8-7-9-13-20)24(31)19-30(35(33,34)28(3)4)23-15-11-10-14-21(23)26/h7-15,22H,5-6,16-19H2,1-4H3,(H,27,32)
InChIKeyDIDHVHLPOGMDDR-UHFFFAOYSA-N
XLogP2.81
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]butanamide
CID 132731230
(2S)-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100514198
2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132727317
(2S)-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100629778
2-[(4-chlorophenyl)methyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propylbutanamide
CID 132684098
2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propylpropanamide
CID 132944504
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530674
(2S)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125091278
2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide
CID 132678838
(2R)-2-[benzyl-[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]amino]-N-propan-2-ylbutanamide
CID 100732797
(2R)-2-[benzyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100539027
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132685335

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of 2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (CID 132680867) is 2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for 2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for 2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C.
What is the InChIKey of 2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is DIDHVHLPOGMDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O4S/c1-5-17-27-25(32)22(6-2)29(18-16-20-12-8-7-9-13-20)24(31)19-30(35(33,34)28(3)4)23-15-11-10-14-21(23)26/h7-15,22H,5-6,16-19H2,1-4H3,(H,27,32).
What are the key properties of 2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 506.64 g/mol, XLogP of 2.81, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 132680867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).