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

C26H37N3O4S — CID 132986732

IUPACN-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-7-8-14-27-26(31)22(5)28(17-23-11-9-10-19(2)15-23)25(30)18-29(34(6,32)33)24-13-12-20(3)21(4)16-24/h9-13,15-16,22H,7-8,14,17-18H2,1-6H3,(H,27,31)
InChIKeyGWDIMPUZHZAYGW-UHFFFAOYSA-N
MW487.67 g/mol
LogP3.71
Rot. Bonds11

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

N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 132986732) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
PubChem CID132986732
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC NameN-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-7-8-14-27-26(31)22(5)28(17-23-11-9-10-19(2)15-23)25(30)18-29(34(6,32)33)24-13-12-20(3)21(4)16-24/h9-13,15-16,22H,7-8,14,17-18H2,1-6H3,(H,27,31)
InChIKeyGWDIMPUZHZAYGW-UHFFFAOYSA-N
XLogP3.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.71
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-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132730933
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100535159
2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132726369
2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-propylpropanamide
CID 132677912
2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132687795
2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132678328
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132733250
N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133151319
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132944683
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132683779
(2R)-N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100560388
N-butyl-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132731684

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 132986732) is N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O.
What is the InChIKey of N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The InChIKey is GWDIMPUZHZAYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-7-8-14-27-26(31)22(5)28(17-23-11-9-10-19(2)15-23)25(30)18-29(34(6,32)33)24-13-12-20(3)21(4)16-24/h9-13,15-16,22H,7-8,14,17-18H2,1-6H3,(H,27,31).
What are the key properties of N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 487.67 g/mol, XLogP of 3.71, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132986732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).