N-[(4-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide

C30H36FN3O4S — CID 132627477

IUPACN-[(4-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C30H36FN3O4S/c1-3-20-32-30(36)28(22-24-11-6-4-7-12-24)33(23-25-16-18-26(31)19-17-25)29(35)15-10-21-34(39(2,37)38)27-13-8-5-9-14-27/h4-9,11-14,16-19,28H,3,10,15,20-23H2,1-2H3,(H,32,36)
InChIKeyJBTIYHBOPXLAKB-UHFFFAOYSA-N
MW553.70 g/mol
LogP4.54
Rot. Bonds14

About N-[(4-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide

N-[(4-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (PubChem CID 132627477) has the molecular formula C30H36FN3O4S and a molecular weight of 553.70 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
PubChem CID132627477
Molecular FormulaC30H36FN3O4S
Molecular Weight553.70 g/mol
Exact Mass553.24
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C30H36FN3O4S/c1-3-20-32-30(36)28(22-24-11-6-4-7-12-24)33(23-25-16-18-26(31)19-17-25)29(35)15-10-21-34(39(2,37)38)27-13-8-5-9-14-27/h4-9,11-14,16-19,28H,3,10,15,20-23H2,1-2H3,(H,32,36)
InChIKeyJBTIYHBOPXLAKB-UHFFFAOYSA-N
XLogP4.54
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methylphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132626854
(2S)-2-[(4-fluorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100582337
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132635099
2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132678705
N-[(4-bromophenyl)methyl]-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 132638941
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 100661560
4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[(2R)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100515783
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 133232367
N-[(2-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132630293
N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 100584875
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 133258267
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 133152963

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide (CID 132627477) is N-[(4-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?
The InChIKey is JBTIYHBOPXLAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4S/c1-3-20-32-30(36)28(22-24-11-6-4-7-12-24)33(23-25-16-18-26(31)19-17-25)29(35)15-10-21-34(39(2,37)38)27-13-8-5-9-14-27/h4-9,11-14,16-19,28H,3,10,15,20-23H2,1-2H3,(H,32,36).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide?
N-[(4-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 553.70 g/mol, XLogP of 4.54, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-(N-methylsulfonylanilino)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132627477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).