N-[(2R)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C21H28NO6PS — CID 102097356

IUPACN-[(2R)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCOP(=O)(CC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C)OC
InChIInChI=1S/C21H28NO6PS/c1-15-11-16(2)21(17(3)12-15)30(25,26)22-19(13-18-9-7-6-8-10-18)20(23)14-29(24,27-4)28-5/h6-12,19,22H,13-14H2,1-5H3/t19-/m1/s1
InChIKeyMOLXYBLGTKBBNV-LJQANCHMSA-N
MW453.50 g/mol
LogP3.56
Rot. Bonds10

About N-[(2R)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[(2R)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 102097356) has the molecular formula C21H28NO6PS and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[(2R)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID102097356
Molecular FormulaC21H28NO6PS
Molecular Weight453.50 g/mol
Exact Mass453.14
IUPAC NameN-[(2R)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCOP(=O)(CC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C)OC
InChIInChI=1S/C21H28NO6PS/c1-15-11-16(2)21(17(3)12-15)30(25,26)22-19(13-18-9-7-6-8-10-18)20(23)14-29(24,27-4)28-5/h6-12,19,22H,13-14H2,1-5H3/t19-/m1/s1
InChIKeyMOLXYBLGTKBBNV-LJQANCHMSA-N
XLogP3.56
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(3-methoxypropyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646042
(2S)-N-benzyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646044
(2S)-N-[(2R)-1-methoxypropan-2-yl]-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537871
(2R)-N-tert-butyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646025
(2R)-N,N-diethyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 30142897
(2S)-N-(4-acetamidophenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537725
(2R)-N-[(2S)-butan-2-yl]-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646021
2,4,6-trimethyl-N-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30142954
(2S)-3-phenyl-N-prop-2-enyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646026
(2R)-N-[(2R)-pentan-2-yl]-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537773
(2S)-N-(2,5-dimethylphenyl)-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 28537366
(2R)-N-cyclopentyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646029

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2R)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 102097356) is N-[(2R)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide is COP(=O)(CC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C)OC.
What is the InChIKey of N-[(2R)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is MOLXYBLGTKBBNV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H28NO6PS/c1-15-11-16(2)21(17(3)12-15)30(25,26)22-19(13-18-9-7-6-8-10-18)20(23)14-29(24,27-4)28-5/h6-12,19,22H,13-14H2,1-5H3/t19-/m1/s1.
What are the key properties of N-[(2R)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[(2R)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 453.50 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 102097356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).