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

C18H28N2O3S — CID 110349138

IUPACN-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2-methylphenyl)methanesulfonamide
SMILESCc1ccccc1CS(=O)(=O)N[C@H](C(=O)N1CCCCC1)C(C)C
InChIInChI=1S/C18H28N2O3S/c1-14(2)17(18(21)20-11-7-4-8-12-20)19-24(22,23)13-16-10-6-5-9-15(16)3/h5-6,9-10,14,17,19H,4,7-8,11-13H2,1-3H3/t17-/m0/s1
InChIKeyURCMGFOJQXKOAH-KRWDZBQOSA-N
MW352.50 g/mol
LogP2.45
Rot. Bonds6

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

N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2-methylphenyl)methanesulfonamide (PubChem CID 110349138) 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-(2-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2-methylphenyl)methanesulfonamide
PubChem CID110349138
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2-methylphenyl)methanesulfonamide
SMILESCc1ccccc1CS(=O)(=O)N[C@H](C(=O)N1CCCCC1)C(C)C
InChIInChI=1S/C18H28N2O3S/c1-14(2)17(18(21)20-11-7-4-8-12-20)19-24(22,23)13-16-10-6-5-9-15(16)3/h5-6,9-10,14,17,19H,4,7-8,11-13H2,1-3H3/t17-/m0/s1
InChIKeyURCMGFOJQXKOAH-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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2-methylphenyl)methanesulfonamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2-methylphenyl)methanesulfonamide (CID 110349138) is N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2-methylphenyl)methanesulfonamide is Cc1ccccc1CS(=O)(=O)N[C@H](C(=O)N1CCCCC1)C(C)C.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2-methylphenyl)methanesulfonamide?
The InChIKey is URCMGFOJQXKOAH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-14(2)17(18(21)20-11-7-4-8-12-20)19-24(22,23)13-16-10-6-5-9-15(16)3/h5-6,9-10,14,17,19H,4,7-8,11-13H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2-methylphenyl)methanesulfonamide?
N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(2-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-(2-methylphenyl)methanesulfonamide is sourced from PubChem (CID 110349138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).