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

C21H28N2O3S — CID 113140730

IUPACN-(3,4-dimethylphenyl)-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide
SMILESCc1ccc(NC(=O)CCN(CCCc2ccccc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H28N2O3S/c1-17-11-12-20(16-18(17)2)22-21(24)13-15-23(27(3,25)26)14-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-12,16H,7,10,13-15H2,1-3H3,(H,22,24)
InChIKeyOATLBWKCGBTJEH-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.53
Rot. Bonds9

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

N-(3,4-dimethylphenyl)-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide (PubChem CID 113140730) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide
PubChem CID113140730
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC NameN-(3,4-dimethylphenyl)-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide
SMILESCc1ccc(NC(=O)CCN(CCCc2ccccc2)S(C)(=O)=O)cc1C
InChIInChI=1S/C21H28N2O3S/c1-17-11-12-20(16-18(17)2)22-21(24)13-15-23(27(3,25)26)14-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-12,16H,7,10,13-15H2,1-3H3,(H,22,24)
InChIKeyOATLBWKCGBTJEH-UHFFFAOYSA-N
XLogP3.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethylphenyl)-3-(N-methylsulfonylanilino)propanamide
CID 113141510
N-(3,4-dimethylphenyl)-3-[3-methylbutyl(methylsulfonyl)amino]propanamide
CID 113141171
2-[benzyl(methylsulfonyl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 838547
N-benzyl-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide
CID 113140705
3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 113142293
N-(3,4-dimethylphenyl)-3-(N-methylanilino)propanamide
CID 109034636
3-[methylsulfonyl(3-phenylpropyl)amino]-N-prop-2-enylpropanamide
CID 113140690
N-cyclopropyl-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide
CID 113140689
N-(3,4-dimethylphenyl)-3-(N-ethylanilino)propanamide
CID 109035427
N-butan-2-yl-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide
CID 113140692
3-[methylsulfonyl(pentyl)amino]-N-phenylpropanamide
CID 113141302
3-(4-chloro-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 113143922

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide (CID 113140730) is N-(3,4-dimethylphenyl)-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide is Cc1ccc(NC(=O)CCN(CCCc2ccccc2)S(C)(=O)=O)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide?
The InChIKey is OATLBWKCGBTJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-17-11-12-20(16-18(17)2)22-21(24)13-15-23(27(3,25)26)14-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-12,16H,7,10,13-15H2,1-3H3,(H,22,24).
What are the key properties of N-(3,4-dimethylphenyl)-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide?
N-(3,4-dimethylphenyl)-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide has a molecular weight of 388.53 g/mol, XLogP of 3.53, 9 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-[methylsulfonyl(3-phenylpropyl)amino]propanamide is sourced from PubChem (CID 113140730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).