3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methylphenyl)propanamide

C16H26N2O3S — CID 113141163

IUPAC3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)CCN(CCC(C)C)S(C)(=O)=O
InChIInChI=1S/C16H26N2O3S/c1-13(2)9-11-18(22(4,20)21)12-10-16(19)17-15-8-6-5-7-14(15)3/h5-8,13H,9-12H2,1-4H3,(H,17,19)
InChIKeyWPLNZYWKGZIRHR-UHFFFAOYSA-N
MW326.46 g/mol
LogP2.63
Rot. Bonds8

About 3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methylphenyl)propanamide

3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methylphenyl)propanamide (PubChem CID 113141163) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methylphenyl)propanamide
PubChem CID113141163
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)CCN(CCC(C)C)S(C)(=O)=O
InChIInChI=1S/C16H26N2O3S/c1-13(2)9-11-18(22(4,20)21)12-10-16(19)17-15-8-6-5-7-14(15)3/h5-8,13H,9-12H2,1-4H3,(H,17,19)
InChIKeyWPLNZYWKGZIRHR-UHFFFAOYSA-N
XLogP2.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113141183
N-(2-methylphenyl)-3-[(2-methylphenyl)methyl-methylsulfonylamino]propanamide
CID 113138799
N-(3,4-dimethylphenyl)-3-[3-methylbutyl(methylsulfonyl)amino]propanamide
CID 113141171
N-(2-methylphenyl)-3-[methylsulfonyl(1-phenylethyl)amino]propanamide
CID 113139129
N-(2-fluorophenyl)-3-[2-methylpropyl(methylsulfonyl)amino]propanamide
CID 113136920
N-(2-methylphenyl)-3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]propanamide
CID 113138283
N-benzyl-3-[3-methylbutyl(methylsulfonyl)amino]propanamide
CID 113141113
4-hydroxy-N-(2-methylphenyl)pentanamide
CID 79017195
3-(dimethylamino)-N-(2-methylphenyl)propanamide
CID 89469008
3-[3-methylbutyl(methylsulfonyl)amino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 113141213
3-[2-methoxyethyl(methylsulfonyl)amino]-N-(2-propan-2-ylphenyl)propanamide
CID 113137715
3-(2,6-diethyl-N-methylsulfonylanilino)-N-(2-methylphenyl)propanamide
CID 113143230

Frequently Asked Questions

What is the IUPAC name of 3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methylphenyl)propanamide?
The IUPAC name of 3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methylphenyl)propanamide (CID 113141163) is 3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methylphenyl)propanamide.
What is the SMILES notation for 3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methylphenyl)propanamide?
The canonical SMILES for 3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)CCN(CCC(C)C)S(C)(=O)=O.
What is the InChIKey of 3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methylphenyl)propanamide?
The InChIKey is WPLNZYWKGZIRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-13(2)9-11-18(22(4,20)21)12-10-16(19)17-15-8-6-5-7-14(15)3/h5-8,13H,9-12H2,1-4H3,(H,17,19).
What are the key properties of 3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methylphenyl)propanamide?
3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methylphenyl)propanamide has a molecular weight of 326.46 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methylbutyl(methylsulfonyl)amino]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 113141163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).