N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide

C24H31Cl2N3O4S — CID 132733250

IUPACN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-5-6-12-27-24(31)18(3)28(15-19-10-11-21(25)22(26)14-19)23(30)16-29(34(4,32)33)20-9-7-8-17(2)13-20/h7-11,13-14,18H,5-6,12,15-16H2,1-4H3,(H,27,31)
InChIKeyWCPRYMZGCKKPSF-UHFFFAOYSA-N
MW528.50 g/mol
LogP4.40
Rot. Bonds11

About N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide (PubChem CID 132733250) has the molecular formula C24H31Cl2N3O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
PubChem CID132733250
Molecular FormulaC24H31Cl2N3O4S
Molecular Weight528.50 g/mol
Exact Mass527.14
IUPAC NameN-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-5-6-12-27-24(31)18(3)28(15-19-10-11-21(25)22(26)14-19)23(30)16-29(34(4,32)33)20-9-7-8-17(2)13-20/h7-11,13-14,18H,5-6,12,15-16H2,1-4H3,(H,27,31)
InChIKeyWCPRYMZGCKKPSF-UHFFFAOYSA-N
XLogP4.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.40
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-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide 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

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132729354
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132733199
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132685153
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100505363
2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132694332
N-butyl-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132736710
N-butyl-2-[(3,4-dichlorophenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132743745
N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132986732
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132737180
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132736753
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132944683
2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132622738

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide (CID 132733250) is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
The InChIKey is WCPRYMZGCKKPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O4S/c1-5-6-12-27-24(31)18(3)28(15-19-10-11-21(25)22(26)14-19)23(30)16-29(34(4,32)33)20-9-7-8-17(2)13-20/h7-11,13-14,18H,5-6,12,15-16H2,1-4H3,(H,27,31).
What are the key properties of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide?
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide has a molecular weight of 528.50 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132733250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).