4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide

C16H19NO2S — CID 71752636

IUPAC4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide
SMILES[2H]C([2H])([2H])[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO2S/c1-13-8-10-16(11-9-13)20(18,19)17-14(2)12-15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3/t14-/m0/s1/i2D3
InChIKeyFQCCMNNCPYSHFV-GMYOUFFWSA-N
MW292.42 g/mol
LogP2.90
Rot. Bonds6

About 4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide

4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide (PubChem CID 71752636) has the molecular formula C16H19NO2S and a molecular weight of 292.42 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide
PubChem CID71752636
Molecular FormulaC16H19NO2S
Molecular Weight292.42 g/mol
Exact Mass292.13
IUPAC Name4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide
SMILES[2H]C([2H])([2H])[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO2S/c1-13-8-10-16(11-9-13)20(18,19)17-14(2)12-15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3/t14-/m0/s1/i2D3
InChIKeyFQCCMNNCPYSHFV-GMYOUFFWSA-N
XLogP2.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
N-[(2R)-1-chloro-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102467096
4-methyl-N-[(2S)-1-phenylpentan-2-yl]benzenesulfonamide
CID 45102181
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
4-methyl-N-[(2S)-1-phenylpent-4-en-2-yl]benzenesulfonamide
CID 45102183
4-methyl-N-(4-oxo-5-phenylpentan-2-yl)benzenesulfonamide
CID 11301998
[(2R)-1,1-dideuterio-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl] 4-methylbenzenesulfonate
CID 131668400
4-methyl-N-[(2S)-1-phenyl-3-phenylselanylpropan-2-yl]benzenesulfonamide
CID 50993309
N-[(2S)-3-benzyl-3-hydroxy-1,4-diphenylbutan-2-yl]-4-methylbenzenesulfonamide
CID 24799695
N-(4-fluoro-3-oxo-1-phenylbutan-2-yl)-4-methylbenzenesulfonamide
CID 172561352
N-[(2S)-3-ethyl-3-hydroxy-1-phenylpentan-2-yl]-4-methylbenzenesulfonamide
CID 11382871

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide (CID 71752636) is 4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide is [2H]C([2H])([2H])[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide?
The InChIKey is FQCCMNNCPYSHFV-GMYOUFFWSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-13-8-10-16(11-9-13)20(18,19)17-14(2)12-15-6-4-3-5-7-15/h3-11,14,17H,12H2,1-2H3/t14-/m0/s1/i2D3.
What are the key properties of 4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide?
4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide has a molecular weight of 292.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 71752636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).