N-(3,4-dimethylphenyl)-3-[3-methylbutyl(methylsulfonyl)amino]propanamide

C17H28N2O3S — CID 113141171

IUPACN-(3,4-dimethylphenyl)-3-[3-methylbutyl(methylsulfonyl)amino]propanamide
SMILESCc1ccc(NC(=O)CCN(CCC(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C17H28N2O3S/c1-13(2)8-10-19(23(5,21)22)11-9-17(20)18-16-7-6-14(3)15(4)12-16/h6-7,12-13H,8-11H2,1-5H3,(H,18,20)
InChIKeyFJAGRYMCVBAKKE-UHFFFAOYSA-N
MW340.49 g/mol
LogP2.94
Rot. Bonds8

About N-(3,4-dimethylphenyl)-3-[3-methylbutyl(methylsulfonyl)amino]propanamide

N-(3,4-dimethylphenyl)-3-[3-methylbutyl(methylsulfonyl)amino]propanamide (PubChem CID 113141171) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-[3-methylbutyl(methylsulfonyl)amino]propanamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-[3-methylbutyl(methylsulfonyl)amino]propanamide
PubChem CID113141171
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC NameN-(3,4-dimethylphenyl)-3-[3-methylbutyl(methylsulfonyl)amino]propanamide
SMILESCc1ccc(NC(=O)CCN(CCC(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C17H28N2O3S/c1-13(2)8-10-19(23(5,21)22)11-9-17(20)18-16-7-6-14(3)15(4)12-16/h6-7,12-13H,8-11H2,1-5H3,(H,18,20)
InChIKeyFJAGRYMCVBAKKE-UHFFFAOYSA-N
XLogP2.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromo-4-methylphenyl)-3-[2-methylpropyl(methylsulfonyl)amino]propanamide
CID 113136934
N-(3,4-dimethylphenyl)-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide
CID 113140730
3-[3-methylbutyl(methylsulfonyl)amino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 113141213
3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methylphenyl)propanamide
CID 113141163
3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 113142293
3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113141183
N-(3,4-dimethylphenyl)-3-(3-methylbutylamino)propanamide
CID 109032012
N-(3,4-dimethylphenyl)-3-[methylsulfonyl(oxolan-2-ylmethyl)amino]propanamide
CID 113138003
N-(3,4-dimethylphenyl)-3-(N-methylsulfonylanilino)propanamide
CID 113141510
N-(3,4-dimethylphenyl)-2-[methylsulfonyl(propan-2-yl)amino]acetamide
CID 113147743
2-[acetyl(3-methylbutyl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 113166550
N-(4-acetylphenyl)-3-[2-methylpropyl(methylsulfonyl)amino]propanamide
CID 113136950

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-[3-methylbutyl(methylsulfonyl)amino]propanamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3-[3-methylbutyl(methylsulfonyl)amino]propanamide (CID 113141171) is N-(3,4-dimethylphenyl)-3-[3-methylbutyl(methylsulfonyl)amino]propanamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-[3-methylbutyl(methylsulfonyl)amino]propanamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-[3-methylbutyl(methylsulfonyl)amino]propanamide is Cc1ccc(NC(=O)CCN(CCC(C)C)S(C)(=O)=O)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-[3-methylbutyl(methylsulfonyl)amino]propanamide?
The InChIKey is FJAGRYMCVBAKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-13(2)8-10-19(23(5,21)22)11-9-17(20)18-16-7-6-14(3)15(4)12-16/h6-7,12-13H,8-11H2,1-5H3,(H,18,20).
What are the key properties of N-(3,4-dimethylphenyl)-3-[3-methylbutyl(methylsulfonyl)amino]propanamide?
N-(3,4-dimethylphenyl)-3-[3-methylbutyl(methylsulfonyl)amino]propanamide has a molecular weight of 340.49 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-[3-methylbutyl(methylsulfonyl)amino]propanamide is sourced from PubChem (CID 113141171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).