[diphenylphosphoryl(methylsulfonyl)amino] 2,2-dimethylpropanoate

C18H22NO5PS — CID 174746067

IUPAC[diphenylphosphoryl(methylsulfonyl)amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON(P(=O)(c1ccccc1)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C18H22NO5PS/c1-18(2,3)17(20)24-19(26(4,22)23)25(21,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,1-4H3
InChIKeyIEZBRFYEBONCNW-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.68
Rot. Bonds5

About [diphenylphosphoryl(methylsulfonyl)amino] 2,2-dimethylpropanoate

[diphenylphosphoryl(methylsulfonyl)amino] 2,2-dimethylpropanoate (PubChem CID 174746067) has the molecular formula C18H22NO5PS and a molecular weight of 395.42 g/mol. Its IUPAC name is [diphenylphosphoryl(methylsulfonyl)amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[diphenylphosphoryl(methylsulfonyl)amino] 2,2-dimethylpropanoate
PubChem CID174746067
Molecular FormulaC18H22NO5PS
Molecular Weight395.42 g/mol
Exact Mass395.10
IUPAC Name[diphenylphosphoryl(methylsulfonyl)amino] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON(P(=O)(c1ccccc1)c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C18H22NO5PS/c1-18(2,3)17(20)24-19(26(4,22)23)25(21,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,1-4H3
InChIKeyIEZBRFYEBONCNW-UHFFFAOYSA-N
XLogP2.68
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [diphenylphosphoryl(methylsulfonyl)amino] 2,2-dimethylpropanoate?
The IUPAC name of [diphenylphosphoryl(methylsulfonyl)amino] 2,2-dimethylpropanoate (CID 174746067) is [diphenylphosphoryl(methylsulfonyl)amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [diphenylphosphoryl(methylsulfonyl)amino] 2,2-dimethylpropanoate?
The canonical SMILES for [diphenylphosphoryl(methylsulfonyl)amino] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON(P(=O)(c1ccccc1)c1ccccc1)S(C)(=O)=O.
What is the InChIKey of [diphenylphosphoryl(methylsulfonyl)amino] 2,2-dimethylpropanoate?
The InChIKey is IEZBRFYEBONCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO5PS/c1-18(2,3)17(20)24-19(26(4,22)23)25(21,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14H,1-4H3.
What are the key properties of [diphenylphosphoryl(methylsulfonyl)amino] 2,2-dimethylpropanoate?
[diphenylphosphoryl(methylsulfonyl)amino] 2,2-dimethylpropanoate has a molecular weight of 395.42 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [diphenylphosphoryl(methylsulfonyl)amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 174746067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).