N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(3-methylphenyl)methanesulfonamide

C18H28N2O3S — CID 110349139

IUPACN-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)N[C@H](C(=O)N2CCCCC2)C(C)C)c1
InChIInChI=1S/C18H28N2O3S/c1-14(2)17(18(21)20-10-5-4-6-11-20)19-24(22,23)13-16-9-7-8-15(3)12-16/h7-9,12,14,17,19H,4-6,10-11,13H2,1-3H3/t17-/m0/s1
InChIKeyBTXSUZLWZFUDII-KRWDZBQOSA-N
MW352.50 g/mol
LogP2.45
Rot. Bonds6

About N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(3-methylphenyl)methanesulfonamide

N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(3-methylphenyl)methanesulfonamide (PubChem CID 110349139) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(3-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(3-methylphenyl)methanesulfonamide
PubChem CID110349139
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)N[C@H](C(=O)N2CCCCC2)C(C)C)c1
InChIInChI=1S/C18H28N2O3S/c1-14(2)17(18(21)20-10-5-4-6-11-20)19-24(22,23)13-16-9-7-8-15(3)12-16/h7-9,12,14,17,19H,4-6,10-11,13H2,1-3H3/t17-/m0/s1
InChIKeyBTXSUZLWZFUDII-KRWDZBQOSA-N
XLogP2.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2-methylphenyl)methanesulfonamide
CID 110349138
1-(azepan-1-yl)-2-[2-(3-methylphenyl)ethylamino]propan-1-one
CID 62313384
N-(2,4-dimethylpentan-3-yl)-1-(3-methylphenyl)methanesulfonamide
CID 27210808
N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51147508
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-1-(4-methylphenyl)methanesulfonamide
CID 110351444
4-methyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 27670347
N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9036546
2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile
CID 82120552
1-(4-chlorophenyl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]methanesulfonamide
CID 110347605
3-chloro-4-methyl-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzenesulfonamide
CID 110349136
1-(3-methylphenyl)-N-[(1S)-1-phenylethyl]methanesulfonamide
CID 27210154
2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid
CID 122067840

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(3-methylphenyl)methanesulfonamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(3-methylphenyl)methanesulfonamide (CID 110349139) is N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(3-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(3-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(3-methylphenyl)methanesulfonamide is Cc1cccc(CS(=O)(=O)N[C@H](C(=O)N2CCCCC2)C(C)C)c1.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(3-methylphenyl)methanesulfonamide?
The InChIKey is BTXSUZLWZFUDII-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-14(2)17(18(21)20-10-5-4-6-11-20)19-24(22,23)13-16-9-7-8-15(3)12-16/h7-9,12,14,17,19H,4-6,10-11,13H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(3-methylphenyl)methanesulfonamide?
N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(3-methylphenyl)methanesulfonamide has a molecular weight of 352.50 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(3-methylphenyl)methanesulfonamide is sourced from PubChem (CID 110349139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).