2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide

C26H35Cl2N3O4S — CID 132689213

IUPAC2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C26H35Cl2N3O4S/c1-5-15-29-26(33)24(6-2)30(18-21-22(27)12-8-13-23(21)28)25(32)14-9-16-31(36(4,34)35)20-11-7-10-19(3)17-20/h7-8,10-13,17,24H,5-6,9,14-16,18H2,1-4H3,(H,29,33)
InChIKeyLIAFFLKXLRMYNC-UHFFFAOYSA-N
MW556.56 g/mol
LogP5.18
Rot. Bonds13

About 2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide

2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide (PubChem CID 132689213) has the molecular formula C26H35Cl2N3O4S and a molecular weight of 556.56 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
PubChem CID132689213
Molecular FormulaC26H35Cl2N3O4S
Molecular Weight556.56 g/mol
Exact Mass555.17
IUPAC Name2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C26H35Cl2N3O4S/c1-5-15-29-26(33)24(6-2)30(18-21-22(27)12-8-13-23(21)28)25(32)14-9-16-31(36(4,34)35)20-11-7-10-19(3)17-20/h7-8,10-13,17,24H,5-6,9,14-16,18H2,1-4H3,(H,29,33)
InChIKeyLIAFFLKXLRMYNC-UHFFFAOYSA-N
XLogP5.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]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-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133204443
(2S)-2-[(2,6-dichlorophenyl)methyl-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100603252
(2S)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548909
N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132743745
2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132689210
2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132686786
N-ethyl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132678031
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100741847
(2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636589
(2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100556220
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100598811
(2S)-2-[(2-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100569677

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide (CID 132689213) is 2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
The InChIKey is LIAFFLKXLRMYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O4S/c1-5-15-29-26(33)24(6-2)30(18-21-22(27)12-8-13-23(21)28)25(32)14-9-16-31(36(4,34)35)20-11-7-10-19(3)17-20/h7-8,10-13,17,24H,5-6,9,14-16,18H2,1-4H3,(H,29,33).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide?
2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide has a molecular weight of 556.56 g/mol, XLogP of 5.18, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132689213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).