(R)-4-methyl-N-[(2S)-1,1,1-triethoxypropan-2-yl]benzenesulfinamide

C16H27NO4S — CID 134918776

IUPAC(R)-4-methyl-N-[(2S)-1,1,1-triethoxypropan-2-yl]benzenesulfinamide
SMILESCCOC(OCC)(OCC)[C@H](C)N[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C16H27NO4S/c1-6-19-16(20-7-2,21-8-3)14(5)17-22(18)15-11-9-13(4)10-12-15/h9-12,14,17H,6-8H2,1-5H3/t14-,22+/m0/s1
InChIKeyWCLVGXUZSKXYBE-RCDICMHDSA-N
MW329.46 g/mol
LogP2.76
Rot. Bonds10

About (R)-4-methyl-N-[(2S)-1,1,1-triethoxypropan-2-yl]benzenesulfinamide

(R)-4-methyl-N-[(2S)-1,1,1-triethoxypropan-2-yl]benzenesulfinamide (PubChem CID 134918776) has the molecular formula C16H27NO4S and a molecular weight of 329.46 g/mol. Its IUPAC name is (R)-4-methyl-N-[(2S)-1,1,1-triethoxypropan-2-yl]benzenesulfinamide.

Molecular Properties

Compound Name(R)-4-methyl-N-[(2S)-1,1,1-triethoxypropan-2-yl]benzenesulfinamide
PubChem CID134918776
Molecular FormulaC16H27NO4S
Molecular Weight329.46 g/mol
Exact Mass329.17
IUPAC Name(R)-4-methyl-N-[(2S)-1,1,1-triethoxypropan-2-yl]benzenesulfinamide
SMILESCCOC(OCC)(OCC)[C@H](C)N[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C16H27NO4S/c1-6-19-16(20-7-2,21-8-3)14(5)17-22(18)15-11-9-13(4)10-12-15/h9-12,14,17H,6-8H2,1-5H3/t14-,22+/m0/s1
InChIKeyWCLVGXUZSKXYBE-RCDICMHDSA-N
XLogP2.76
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (R)-4-methyl-N-[(2S)-1,1,1-triethoxypropan-2-yl]benzenesulfinamide?
The IUPAC name of (R)-4-methyl-N-[(2S)-1,1,1-triethoxypropan-2-yl]benzenesulfinamide (CID 134918776) is (R)-4-methyl-N-[(2S)-1,1,1-triethoxypropan-2-yl]benzenesulfinamide.
What is the SMILES notation for (R)-4-methyl-N-[(2S)-1,1,1-triethoxypropan-2-yl]benzenesulfinamide?
The canonical SMILES for (R)-4-methyl-N-[(2S)-1,1,1-triethoxypropan-2-yl]benzenesulfinamide is CCOC(OCC)(OCC)[C@H](C)N[S@](=O)c1ccc(C)cc1.
What is the InChIKey of (R)-4-methyl-N-[(2S)-1,1,1-triethoxypropan-2-yl]benzenesulfinamide?
The InChIKey is WCLVGXUZSKXYBE-RCDICMHDSA-N. The full InChI is InChI=1S/C16H27NO4S/c1-6-19-16(20-7-2,21-8-3)14(5)17-22(18)15-11-9-13(4)10-12-15/h9-12,14,17H,6-8H2,1-5H3/t14-,22+/m0/s1.
What are the key properties of (R)-4-methyl-N-[(2S)-1,1,1-triethoxypropan-2-yl]benzenesulfinamide?
(R)-4-methyl-N-[(2S)-1,1,1-triethoxypropan-2-yl]benzenesulfinamide has a molecular weight of 329.46 g/mol, XLogP of 2.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-4-methyl-N-[(2S)-1,1,1-triethoxypropan-2-yl]benzenesulfinamide is sourced from PubChem (CID 134918776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).