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

C26H35F2N3O4S — CID 132683455

IUPAC2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C26H35F2N3O4S/c1-5-15-29-26(33)24(6-2)30(18-20-11-8-7-10-19(20)3)25(32)12-9-16-31(36(4,34)35)21-13-14-22(27)23(28)17-21/h7-8,10-11,13-14,17,24H,5-6,9,12,15-16,18H2,1-4H3,(H,29,33)
InChIKeyBQOSTZMAQHVVIE-UHFFFAOYSA-N
MW523.65 g/mol
LogP4.15
Rot. Bonds13

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

2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132683455) has the molecular formula C26H35F2N3O4S and a molecular weight of 523.65 g/mol. Its IUPAC name is 2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID132683455
Molecular FormulaC26H35F2N3O4S
Molecular Weight523.65 g/mol
Exact Mass523.23
IUPAC Name2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C26H35F2N3O4S/c1-5-15-29-26(33)24(6-2)30(18-20-11-8-7-10-19(20)3)25(32)12-9-16-31(36(4,34)35)21-13-14-22(27)23(28)17-21/h7-8,10-11,13-14,17,24H,5-6,9,12,15-16,18H2,1-4H3,(H,29,33)
InChIKeyBQOSTZMAQHVVIE-UHFFFAOYSA-N
XLogP4.15
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 132735467
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100665226
2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680102
(2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548909
(2R)-2-[(2-methylphenyl)methyl-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl]amino]-N-propylbutanamide
CID 100549277
2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132677931
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132686790
4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132681254
(2S)-N-[(2R)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 125104307
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100661084
(2S)-2-[(2-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100568501
2-[benzyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132678705

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide (CID 132683455) is 2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of 2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is BQOSTZMAQHVVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N3O4S/c1-5-15-29-26(33)24(6-2)30(18-20-11-8-7-10-19(20)3)25(32)12-9-16-31(36(4,34)35)21-13-14-22(27)23(28)17-21/h7-8,10-11,13-14,17,24H,5-6,9,12,15-16,18H2,1-4H3,(H,29,33).
What are the key properties of 2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide?
2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 523.65 g/mol, XLogP of 4.15, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132683455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).