N-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide

C28H40ClN3O4S — CID 132738452

IUPACN-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C28H40ClN3O4S/c1-7-9-18-30-27(34)25(8-2)31(19-21-10-14-23(29)15-11-21)26(33)20-32(37(6,35)36)24-16-12-22(13-17-24)28(3,4)5/h10-17,25H,7-9,18-20H2,1-6H3,(H,30,34)
InChIKeyHYNMNWPWDMVETH-UHFFFAOYSA-N
MW550.17 g/mol
LogP5.13
Rot. Bonds12

About N-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide

N-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide (PubChem CID 132738452) has the molecular formula C28H40ClN3O4S and a molecular weight of 550.17 g/mol. Its IUPAC name is N-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
PubChem CID132738452
Molecular FormulaC28H40ClN3O4S
Molecular Weight550.17 g/mol
Exact Mass549.24
IUPAC NameN-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C28H40ClN3O4S/c1-7-9-18-30-27(34)25(8-2)31(19-21-10-14-23(29)15-11-21)26(33)20-32(37(6,35)36)24-16-12-22(13-17-24)28(3,4)5/h10-17,25H,7-9,18-20H2,1-6H3,(H,30,34)
InChIKeyHYNMNWPWDMVETH-UHFFFAOYSA-N
XLogP5.13
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.17
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]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

(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100573052
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132682869
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100559274
(2S)-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100594055
(2R)-2-[(4-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylbutanamide
CID 100572989
N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132725867
2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-butylbutanamide
CID 132986864
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132741331
N-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 132751394
N-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132736715
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132687242
(2R)-2-[(4-chlorophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100573279

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide (CID 132738452) is N-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(C(C)(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide?
The InChIKey is HYNMNWPWDMVETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN3O4S/c1-7-9-18-30-27(34)25(8-2)31(19-21-10-14-23(29)15-11-21)26(33)20-32(37(6,35)36)24-16-12-22(13-17-24)28(3,4)5/h10-17,25H,7-9,18-20H2,1-6H3,(H,30,34).
What are the key properties of N-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide?
N-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide has a molecular weight of 550.17 g/mol, XLogP of 5.13, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132738452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).