N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide

C27H37Cl2N3O4S — CID 132743739

IUPACN-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C27H37Cl2N3O4S/c1-5-7-17-30-27(34)24(6-2)31(19-21-22(28)13-10-14-23(21)29)26(33)16-11-18-32(37(4,35)36)25-15-9-8-12-20(25)3/h8-10,12-15,24H,5-7,11,16-19H2,1-4H3,(H,30,34)
InChIKeyAFNDOEGUMULWBD-UHFFFAOYSA-N
MW570.58 g/mol
LogP5.57
Rot. Bonds14

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

N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 132743739) has the molecular formula C27H37Cl2N3O4S and a molecular weight of 570.58 g/mol. Its IUPAC name is N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID132743739
Molecular FormulaC27H37Cl2N3O4S
Molecular Weight570.58 g/mol
Exact Mass569.19
IUPAC NameN-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C27H37Cl2N3O4S/c1-5-7-17-30-27(34)24(6-2)31(19-21-22(28)13-10-14-23(21)29)26(33)16-11-18-32(37(4,35)36)25-15-9-8-12-20(25)3/h8-10,12-15,24H,5-7,11,16-19H2,1-4H3,(H,30,34)
InChIKeyAFNDOEGUMULWBD-UHFFFAOYSA-N
XLogP5.57
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132689210
2-[benzyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-butylbutanamide
CID 132725700
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 133204465
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132740251
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 100705493
(2R)-N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100700454
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 133204461
(2R)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100570148
N-butyl-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 132733517
N-butan-2-yl-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132751517
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125094173
N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132634979

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 132743739) is N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is AFNDOEGUMULWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Cl2N3O4S/c1-5-7-17-30-27(34)24(6-2)31(19-21-22(28)13-10-14-23(21)29)26(33)16-11-18-32(37(4,35)36)25-15-9-8-12-20(25)3/h8-10,12-15,24H,5-7,11,16-19H2,1-4H3,(H,30,34).
What are the key properties of N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 570.58 g/mol, XLogP of 5.57, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2,6-dichlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 132743739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).