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

C26H36FN3O4S — CID 132620093

IUPAC4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O4S/c1-6-15-28-26(32)21(4)29(18-22-10-7-8-11-24(22)27)25(31)12-9-16-30(35(5,33)34)23-14-13-19(2)20(3)17-23/h7-8,10-11,13-14,17,21H,6,9,12,15-16,18H2,1-5H3,(H,28,32)
InChIKeySWFFJLSVDBWRGZ-UHFFFAOYSA-N
MW505.66 g/mol
LogP3.93
Rot. Bonds12

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

4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (PubChem CID 132620093) has the molecular formula C26H36FN3O4S and a molecular weight of 505.66 g/mol. Its IUPAC name is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.

Molecular Properties

Compound Name4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
PubChem CID132620093
Molecular FormulaC26H36FN3O4S
Molecular Weight505.66 g/mol
Exact Mass505.24
IUPAC Name4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C26H36FN3O4S/c1-6-15-28-26(32)21(4)29(18-22-10-7-8-11-24(22)27)25(31)12-9-16-30(35(5,33)34)23-14-13-19(2)20(3)17-23/h7-8,10-11,13-14,17,21H,6,9,12,15-16,18H2,1-5H3,(H,28,32)
InChIKeySWFFJLSVDBWRGZ-UHFFFAOYSA-N
XLogP3.93
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100560388
N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 125092222
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 133151739
N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 100562557
N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 100562566
N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 132616457
4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132681254
N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 100564499
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132729702
N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 100564196
4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132681963
2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132683455

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
The IUPAC name of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide (CID 132620093) is 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide.
What is the SMILES notation for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
The canonical SMILES for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is CCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
The InChIKey is SWFFJLSVDBWRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O4S/c1-6-15-28-26(32)21(4)29(18-22-10-7-8-11-24(22)27)25(31)12-9-16-30(35(5,33)34)23-14-13-19(2)20(3)17-23/h7-8,10-11,13-14,17,21H,6,9,12,15-16,18H2,1-5H3,(H,28,32).
What are the key properties of 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide?
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide has a molecular weight of 505.66 g/mol, XLogP of 3.93, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide is sourced from PubChem (CID 132620093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).