2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C27H37ClFN3O4S — CID 132739534

IUPAC2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C27H37ClFN3O4S/c1-6-24(27(34)30-17-19(2)3)31(18-21-12-14-22(29)15-13-21)26(33)11-8-16-32(37(5,35)36)25-10-7-9-23(28)20(25)4/h7,9-10,12-15,19,24H,6,8,11,16-18H2,1-5H3,(H,30,34)
InChIKeyYEENCAXEQYELDJ-UHFFFAOYSA-N
MW554.13 g/mol
LogP4.91
Rot. Bonds13

About 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide

2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 132739534) has the molecular formula C27H37ClFN3O4S and a molecular weight of 554.13 g/mol. Its IUPAC name is 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID132739534
Molecular FormulaC27H37ClFN3O4S
Molecular Weight554.13 g/mol
Exact Mass553.22
IUPAC Name2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCC(C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C27H37ClFN3O4S/c1-6-24(27(34)30-17-19(2)3)31(18-21-12-14-22(29)15-13-21)26(33)11-8-16-32(37(5,35)36)25-10-7-9-23(28)20(25)4/h7,9-10,12-15,19,24H,6,8,11,16-18H2,1-5H3,(H,30,34)
InChIKeyYEENCAXEQYELDJ-UHFFFAOYSA-N
XLogP4.91
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.13
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide 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

2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132742391
(2S)-N-[(2R)-butan-2-yl]-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125099153
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 100574594
2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132738413
N-[(4-bromophenyl)methyl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 133211874
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125106633
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 100661736
(2S)-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100582924
(2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100556220
(2R)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100595781
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132739020
2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682870

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 132739534) is 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCC(C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O.
What is the InChIKey of 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is YEENCAXEQYELDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClFN3O4S/c1-6-24(27(34)30-17-19(2)3)31(18-21-12-14-22(29)15-13-21)26(33)11-8-16-32(37(5,35)36)25-10-7-9-23(28)20(25)4/h7,9-10,12-15,19,24H,6,8,11,16-18H2,1-5H3,(H,30,34).
What are the key properties of 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 554.13 g/mol, XLogP of 4.91, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 132739534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).