N-butyl-2-[(2-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide

C26H34Cl3N3O4S — CID 132748556

IUPACN-butyl-2-[(2-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C26H34Cl3N3O4S/c1-4-6-15-30-26(34)23(5-2)31(18-19-10-7-8-11-21(19)28)25(33)12-9-16-32(37(3,35)36)24-17-20(27)13-14-22(24)29/h7-8,10-11,13-14,17,23H,4-6,9,12,15-16,18H2,1-3H3,(H,30,34)
InChIKeyNRDIFHPPFYYOOV-UHFFFAOYSA-N
MW591.00 g/mol
LogP5.92
Rot. Bonds14

About N-butyl-2-[(2-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide

N-butyl-2-[(2-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 132748556) has the molecular formula C26H34Cl3N3O4S and a molecular weight of 591.00 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID132748556
Molecular FormulaC26H34Cl3N3O4S
Molecular Weight591.00 g/mol
Exact Mass589.13
IUPAC NameN-butyl-2-[(2-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C26H34Cl3N3O4S/c1-4-6-15-30-26(34)23(5-2)31(18-19-10-7-8-11-21(19)28)25(33)12-9-16-32(37(3,35)36)24-17-20(27)13-14-22(24)29/h7-8,10-11,13-14,17,23H,4-6,9,12,15-16,18H2,1-3H3,(H,30,34)
InChIKeyNRDIFHPPFYYOOV-UHFFFAOYSA-N
XLogP5.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.00
LogP ≤ 55.92
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

N-butyl-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 132743724
N-butyl-2-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132731705
N-[(2-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 132687687
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 100589666
N-butyl-2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132738464
N-tert-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]butanamide
CID 132743755
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
CID 100626225
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132686790
2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132686786
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132741322
2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132695040
(2R)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100570148

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 132748556) is N-butyl-2-[(2-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is NRDIFHPPFYYOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl3N3O4S/c1-4-6-15-30-26(34)23(5-2)31(18-19-10-7-8-11-21(19)28)25(33)12-9-16-32(37(3,35)36)24-17-20(27)13-14-22(24)29/h7-8,10-11,13-14,17,23H,4-6,9,12,15-16,18H2,1-3H3,(H,30,34).
What are the key properties of N-butyl-2-[(2-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide?
N-butyl-2-[(2-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 591.00 g/mol, XLogP of 5.92, 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-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 132748556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).