2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide

C26H36FN3O4S — CID 132680768

IUPAC2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O4S/c1-5-16-28-26(32)23(6-2)29(19-21-12-9-11-20(3)18-21)25(31)15-10-17-30(35(4,33)34)24-14-8-7-13-22(24)27/h7-9,11-14,18,23H,5-6,10,15-17,19H2,1-4H3,(H,28,32)
InChIKeyJLDWXRSZTAIFLH-UHFFFAOYSA-N
MW505.66 g/mol
LogP4.01
Rot. Bonds13

About 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide

2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132680768) has the molecular formula C26H36FN3O4S and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID132680768
Molecular FormulaC26H36FN3O4S
Molecular Weight505.66 g/mol
Exact Mass505.24
IUPAC Name2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O4S/c1-5-16-28-26(32)23(6-2)29(19-21-12-9-11-20(3)18-21)25(31)15-10-17-30(35(4,33)34)24-14-8-7-13-22(24)27/h7-9,11-14,18,23H,5-6,10,15-17,19H2,1-4H3,(H,28,32)
InChIKeyJLDWXRSZTAIFLH-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132730963
(2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100556220
(2S)-2-[(3,4-dichlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100595769
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132683033
2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132682372
4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133196089
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100556096
(2R)-N-[(2R)-butan-2-yl]-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100675591
2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132680451
N-[(2R)-1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125094721
2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132677924
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100675721

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (CID 132680768) is 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is JLDWXRSZTAIFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O4S/c1-5-16-28-26(32)23(6-2)29(19-21-12-9-11-20(3)18-21)25(31)15-10-17-30(35(4,33)34)24-14-8-7-13-22(24)27/h7-9,11-14,18,23H,5-6,10,15-17,19H2,1-4H3,(H,28,32).
What are the key properties of 2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 505.66 g/mol, XLogP of 4.01, 13 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-[(3-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132680768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).