N-[(2S)-4-dimethoxyphosphoryl-3-oxobutan-2-yl]-4-methylbenzenesulfonamide

C13H20NO6PS — CID 101353551

IUPACN-[(2S)-4-dimethoxyphosphoryl-3-oxobutan-2-yl]-4-methylbenzenesulfonamide
SMILESCOP(=O)(CC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C13H20NO6PS/c1-10-5-7-12(8-6-10)22(17,18)14-11(2)13(15)9-21(16,19-3)20-4/h5-8,11,14H,9H2,1-4H3/t11-/m0/s1
InChIKeyDQGKZNVSNWSRLE-NSHDSACASA-N
MW349.35 g/mol
LogP1.72
Rot. Bonds8

About N-[(2S)-4-dimethoxyphosphoryl-3-oxobutan-2-yl]-4-methylbenzenesulfonamide

N-[(2S)-4-dimethoxyphosphoryl-3-oxobutan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 101353551) has the molecular formula C13H20NO6PS and a molecular weight of 349.35 g/mol. Its IUPAC name is N-[(2S)-4-dimethoxyphosphoryl-3-oxobutan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-4-dimethoxyphosphoryl-3-oxobutan-2-yl]-4-methylbenzenesulfonamide
PubChem CID101353551
Molecular FormulaC13H20NO6PS
Molecular Weight349.35 g/mol
Exact Mass349.07
IUPAC NameN-[(2S)-4-dimethoxyphosphoryl-3-oxobutan-2-yl]-4-methylbenzenesulfonamide
SMILESCOP(=O)(CC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C13H20NO6PS/c1-10-5-7-12(8-6-10)22(17,18)14-11(2)13(15)9-21(16,19-3)20-4/h5-8,11,14H,9H2,1-4H3/t11-/m0/s1
InChIKeyDQGKZNVSNWSRLE-NSHDSACASA-N
XLogP1.72
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.72
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)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide
CID 23246042
2-[(4-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 5039910
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
2-(methylamino)ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 175911375
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
(2S)-N-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40534613
diethyl 2-dimethoxyphosphoryl-3-[(4-methylphenyl)sulfonylamino]butanedioate
CID 54763274
(2S)-N-tert-butyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40563910
N-(3-hydroxypropyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 4545843

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-dimethoxyphosphoryl-3-oxobutan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-4-dimethoxyphosphoryl-3-oxobutan-2-yl]-4-methylbenzenesulfonamide (CID 101353551) is N-[(2S)-4-dimethoxyphosphoryl-3-oxobutan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-4-dimethoxyphosphoryl-3-oxobutan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-4-dimethoxyphosphoryl-3-oxobutan-2-yl]-4-methylbenzenesulfonamide is COP(=O)(CC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1)OC.
What is the InChIKey of N-[(2S)-4-dimethoxyphosphoryl-3-oxobutan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is DQGKZNVSNWSRLE-NSHDSACASA-N. The full InChI is InChI=1S/C13H20NO6PS/c1-10-5-7-12(8-6-10)22(17,18)14-11(2)13(15)9-21(16,19-3)20-4/h5-8,11,14H,9H2,1-4H3/t11-/m0/s1.
What are the key properties of N-[(2S)-4-dimethoxyphosphoryl-3-oxobutan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S)-4-dimethoxyphosphoryl-3-oxobutan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 349.35 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-dimethoxyphosphoryl-3-oxobutan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101353551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).