N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide

C23H32N2O3S — CID 132665204

IUPACN-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCCC(NC(=O)C(CC)N(c1cccc(C)c1)S(C)(=O)=O)c1ccc(C)c(C)c1
InChIInChI=1S/C23H32N2O3S/c1-7-21(19-13-12-17(4)18(5)15-19)24-23(26)22(8-2)25(29(6,27)28)20-11-9-10-16(3)14-20/h9-15,21-22H,7-8H2,1-6H3,(H,24,26)
InChIKeyZALVZRGVYAAVGA-UHFFFAOYSA-N
MW416.59 g/mol
LogP4.42
Rot. Bonds8

About N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide

N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide (PubChem CID 132665204) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
PubChem CID132665204
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC NameN-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
SMILESCCC(NC(=O)C(CC)N(c1cccc(C)c1)S(C)(=O)=O)c1ccc(C)c(C)c1
InChIInChI=1S/C23H32N2O3S/c1-7-21(19-13-12-17(4)18(5)15-19)24-23(26)22(8-2)25(29(6,27)28)20-11-9-10-16(3)14-20/h9-15,21-22H,7-8H2,1-6H3,(H,24,26)
InChIKeyZALVZRGVYAAVGA-UHFFFAOYSA-N
XLogP4.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)propyl]butanamide
CID 46763633
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]butanamide
CID 94012383
N-[1-(3,4-dimethylphenyl)propyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 132666363
(2S)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125048969
N-[1-(4-ethylphenyl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133199519
(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1-phenylpropyl]butanamide
CID 92673390
2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide
CID 46770366
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide
CID 94016258
(2S)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 125042774
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
CID 125048937
(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxy-3-methylphenyl)propyl]butanamide
CID 125057730
(2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 125084855

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide (CID 132665204) is N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide is CCC(NC(=O)C(CC)N(c1cccc(C)c1)S(C)(=O)=O)c1ccc(C)c(C)c1.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide?
The InChIKey is ZALVZRGVYAAVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-7-21(19-13-12-17(4)18(5)15-19)24-23(26)22(8-2)25(29(6,27)28)20-11-9-10-16(3)14-20/h9-15,21-22H,7-8H2,1-6H3,(H,24,26).
What are the key properties of N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide?
N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide has a molecular weight of 416.59 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 132665204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).