2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide

C23H29F2N3O4S — CID 132677267

IUPAC2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C23H29F2N3O4S/c1-4-20(23(30)26-2)27(16-17-11-13-18(24)14-12-17)22(29)10-7-15-28(33(3,31)32)21-9-6-5-8-19(21)25/h5-6,8-9,11-14,20H,4,7,10,15-16H2,1-3H3,(H,26,30)
InChIKeyKCJZBQQRWQKZJG-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.06
Rot. Bonds11

About 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide

2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132677267) has the molecular formula C23H29F2N3O4S and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
PubChem CID132677267
Molecular FormulaC23H29F2N3O4S
Molecular Weight481.57 g/mol
Exact Mass481.18
IUPAC Name2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C23H29F2N3O4S/c1-4-20(23(30)26-2)27(16-17-11-13-18(24)14-12-17)22(29)10-7-15-28(33(3,31)32)21-9-6-5-8-19(21)25/h5-6,8-9,11-14,20H,4,7,10,15-16H2,1-3H3,(H,26,30)
InChIKeyKCJZBQQRWQKZJG-UHFFFAOYSA-N
XLogP3.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125082406
N-cyclopentyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 132624462
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132736149
2-[benzyl-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
CID 132944084
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125105762
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132683033
(2S)-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100595769
2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 132676411
(2R)-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 125066222
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125097749
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680768
(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125094635

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide (CID 132677267) is 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is KCJZBQQRWQKZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O4S/c1-4-20(23(30)26-2)27(16-17-11-13-18(24)14-12-17)22(29)10-7-15-28(33(3,31)32)21-9-6-5-8-19(21)25/h5-6,8-9,11-14,20H,4,7,10,15-16H2,1-3H3,(H,26,30).
What are the key properties of 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide?
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 481.57 g/mol, XLogP of 3.06, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132677267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).