N-butyl-2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide

C28H40ClN3O4S — CID 132738464

IUPACN-butyl-2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C28H40ClN3O4S/c1-6-8-15-30-28(34)26(7-2)31(20-23-12-9-10-13-25(23)29)27(33)14-11-16-32(37(5,35)36)24-18-21(3)17-22(4)19-24/h9-10,12-13,17-19,26H,6-8,11,14-16,20H2,1-5H3,(H,30,34)
InChIKeyJMRLYCAFPPXCGD-UHFFFAOYSA-N
MW550.17 g/mol
LogP5.23
Rot. Bonds14

About N-butyl-2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide

N-butyl-2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 132738464) has the molecular formula C28H40ClN3O4S and a molecular weight of 550.17 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID132738464
Molecular FormulaC28H40ClN3O4S
Molecular Weight550.17 g/mol
Exact Mass549.24
IUPAC NameN-butyl-2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C28H40ClN3O4S/c1-6-8-15-30-28(34)26(7-2)31(20-23-12-9-10-13-25(23)29)27(33)14-11-16-32(37(5,35)36)24-18-21(3)17-22(4)19-24/h9-10,12-13,17-19,26H,6-8,11,14-16,20H2,1-5H3,(H,30,34)
InChIKeyJMRLYCAFPPXCGD-UHFFFAOYSA-N
XLogP5.23
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.17
LogP ≤ 55.23
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-[(2-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132731705
(2S)-2-[(2-chlorophenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100569677
2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132628928
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132742369
N-butyl-2-[(2-chlorophenyl)methyl-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132748556
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132686790
N-[(2-chlorophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132632717
2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132686786
(2S)-2-[(2-chlorophenyl)methyl-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100568501
2-[(3,4-dichlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 132691436
(2R)-2-[(4-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-propylbutanamide
CID 100576373
2-[(2-chlorophenyl)methyl-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132738423

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 132738464) is N-butyl-2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is JMRLYCAFPPXCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN3O4S/c1-6-8-15-30-28(34)26(7-2)31(20-23-12-9-10-13-25(23)29)27(33)14-11-16-32(37(5,35)36)24-18-21(3)17-22(4)19-24/h9-10,12-13,17-19,26H,6-8,11,14-16,20H2,1-5H3,(H,30,34).
What are the key properties of N-butyl-2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide?
N-butyl-2-[(2-chlorophenyl)methyl-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 550.17 g/mol, XLogP of 5.23, 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-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 132738464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).