3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide

C17H28N2O3S — CID 113142277

IUPAC3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
SMILESCc1ccc(N(CCC(=O)NCCC(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C17H28N2O3S/c1-13(2)8-10-18-17(20)9-11-19(23(5,21)22)16-7-6-14(3)15(4)12-16/h6-7,12-13H,8-11H2,1-5H3,(H,18,20)
InChIKeyQSWDBUWULCOKMA-UHFFFAOYSA-N
MW340.49 g/mol
LogP2.62
Rot. Bonds8

About 3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide

3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide (PubChem CID 113142277) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is 3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
PubChem CID113142277
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Name3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
SMILESCc1ccc(N(CCC(=O)NCCC(C)C)S(C)(=O)=O)cc1C
InChIInChI=1S/C17H28N2O3S/c1-13(2)8-10-18-17(20)9-11-19(23(5,21)22)16-7-6-14(3)15(4)12-16/h6-7,12-13H,8-11H2,1-5H3,(H,18,20)
InChIKeyQSWDBUWULCOKMA-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylbutyl)-3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]propanamide
CID 113145290
3-(2,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
CID 113142057
3-(3-acetamido-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
CID 113145483
N-(3-methylbutyl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 9172781
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-(3-methylbutyl)acetamide
CID 48557581
3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3,4-dimethylphenyl)propanamide
CID 113142293
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53281030
3-(2-methoxy-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
CID 113144502
2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)-N-(3-methylbutyl)acetamide
CID 21372573
N-(3-methylbutyl)-3-[N-methylsulfonyl-2,6-di(propan-2-yl)anilino]propanamide
CID 113146233
3-(2,4-dichloro-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide
CID 113146504
N-(3-methylbutyl)-3-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]propanamide
CID 113147361

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide?
The IUPAC name of 3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide (CID 113142277) is 3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide?
The canonical SMILES for 3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide is Cc1ccc(N(CCC(=O)NCCC(C)C)S(C)(=O)=O)cc1C.
What is the InChIKey of 3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide?
The InChIKey is QSWDBUWULCOKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-13(2)8-10-18-17(20)9-11-19(23(5,21)22)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 3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide?
3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide has a molecular weight of 340.49 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethyl-N-methylsulfonylanilino)-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 113142277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).