N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide

C26H36ClN3O4S — CID 132731639

IUPACN-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O4S/c1-5-6-17-28-26(32)21(3)29(19-22-13-15-23(27)16-14-22)25(31)12-9-18-30(35(4,33)34)24-11-8-7-10-20(24)2/h7-8,10-11,13-16,21H,5-6,9,12,17-19H2,1-4H3,(H,28,32)
InChIKeyFWUZAABWNGQYPZ-UHFFFAOYSA-N
MW522.11 g/mol
LogP4.53
Rot. Bonds13

About N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide

N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 132731639) has the molecular formula C26H36ClN3O4S and a molecular weight of 522.11 g/mol. Its IUPAC name is N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
PubChem CID132731639
Molecular FormulaC26H36ClN3O4S
Molecular Weight522.11 g/mol
Exact Mass521.21
IUPAC NameN-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O
InChIInChI=1S/C26H36ClN3O4S/c1-5-6-17-28-26(32)21(3)29(19-22-13-15-23(27)16-14-22)25(31)12-9-18-30(35(4,33)34)24-11-8-7-10-20(24)2/h7-8,10-11,13-16,21H,5-6,9,12,17-19H2,1-4H3,(H,28,32)
InChIKeyFWUZAABWNGQYPZ-UHFFFAOYSA-N
XLogP4.53
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.11
LogP ≤ 54.53
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-[(4-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132679198
N-[(3-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132620459
N-benzyl-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 132725814
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132731633
4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125078084
2-[benzyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-butylbutanamide
CID 132725700
N-[(4-bromophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125078845
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125106476
4-(4-chloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132681254
N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133172174
N-[(2,4-dichlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 132684558
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125076338

Frequently Asked Questions

What is the IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide (CID 132731639) is N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is CCCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CCCN(c1ccccc1C)S(C)(=O)=O.
What is the InChIKey of N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is FWUZAABWNGQYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN3O4S/c1-5-6-17-28-26(32)21(3)29(19-22-13-15-23(27)16-14-22)25(31)12-9-18-30(35(4,33)34)24-11-8-7-10-20(24)2/h7-8,10-11,13-16,21H,5-6,9,12,17-19H2,1-4H3,(H,28,32).
What are the key properties of N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide?
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 522.11 g/mol, XLogP of 4.53, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132731639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).