4-(2-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide

C26H36FN3O4S — CID 132727072

IUPAC4-(2-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
SMILESCC(C)CNC(=O)C(C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O4S/c1-20(2)19-28-26(32)21(3)29(18-16-22-11-6-5-7-12-22)25(31)15-10-17-30(35(4,33)34)24-14-9-8-13-23(24)27/h5-9,11-14,20-21H,10,15-19H2,1-4H3,(H,28,32)
InChIKeyWZJIIGJNRWDVBU-UHFFFAOYSA-N
MW505.66 g/mol
LogP3.60
Rot. Bonds13

About 4-(2-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide

4-(2-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide (PubChem CID 132727072) has the molecular formula C26H36FN3O4S and a molecular weight of 505.66 g/mol. Its IUPAC name is 4-(2-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-(2-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
PubChem CID132727072
Molecular FormulaC26H36FN3O4S
Molecular Weight505.66 g/mol
Exact Mass505.24
IUPAC Name4-(2-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
SMILESCC(C)CNC(=O)C(C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O4S/c1-20(2)19-28-26(32)21(3)29(18-16-22-11-6-5-7-12-22)25(31)15-10-17-30(35(4,33)34)24-14-9-8-13-23(24)27/h5-9,11-14,20-21H,10,15-19H2,1-4H3,(H,28,32)
InChIKeyWZJIIGJNRWDVBU-UHFFFAOYSA-N
XLogP3.60
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 100638424
4-(2-ethoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide
CID 132733953
N-[1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132621734
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132623900
4-(2-fluoro-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125080566
2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132730965
(2S)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513399
(2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513411
N-benzyl-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100646729
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132730963
N-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132626212
2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132670561

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-(2-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide (CID 132727072) is 4-(2-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-(2-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-(2-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide is CC(C)CNC(=O)C(C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of 4-(2-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide?
The InChIKey is WZJIIGJNRWDVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O4S/c1-20(2)19-28-26(32)21(3)29(18-16-22-11-6-5-7-12-22)25(31)15-10-17-30(35(4,33)34)24-14-9-8-13-23(24)27/h5-9,11-14,20-21H,10,15-19H2,1-4H3,(H,28,32).
What are the key properties of 4-(2-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide?
4-(2-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide has a molecular weight of 505.66 g/mol, XLogP of 3.60, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 132727072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).