[[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-naphthalen-1-ylmethyl]phosphonic acid

C14H16NO7PS — CID 155564416

IUPAC[[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-naphthalen-1-ylmethyl]phosphonic acid
SMILESCN(O)C(=O)CS(=O)(=O)C(c1cccc2ccccc12)P(=O)(O)O
InChIInChI=1S/C14H16NO7PS/c1-15(17)13(16)9-24(21,22)14(23(18,19)20)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,14,17H,9H2,1H3,(H2,18,19,20)
InChIKeyZVESHGXETCATEP-UHFFFAOYSA-N
MW373.32 g/mol
LogP1.28
Rot. Bonds5

About [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-naphthalen-1-ylmethyl]phosphonic acid

[[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-naphthalen-1-ylmethyl]phosphonic acid (PubChem CID 155564416) has the molecular formula C14H16NO7PS and a molecular weight of 373.32 g/mol. Its IUPAC name is [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-naphthalen-1-ylmethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-naphthalen-1-ylmethyl]phosphonic acid
PubChem CID155564416
Molecular FormulaC14H16NO7PS
Molecular Weight373.32 g/mol
Exact Mass373.04
IUPAC Name[[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-naphthalen-1-ylmethyl]phosphonic acid
SMILESCN(O)C(=O)CS(=O)(=O)C(c1cccc2ccccc12)P(=O)(O)O
InChIInChI=1S/C14H16NO7PS/c1-15(17)13(16)9-24(21,22)14(23(18,19)20)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,14,17H,9H2,1H3,(H2,18,19,20)
InChIKeyZVESHGXETCATEP-UHFFFAOYSA-N
XLogP1.28
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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 [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-naphthalen-1-ylmethyl]phosphonic acid?
The IUPAC name of [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-naphthalen-1-ylmethyl]phosphonic acid (CID 155564416) is [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-naphthalen-1-ylmethyl]phosphonic acid.
What is the SMILES notation for [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-naphthalen-1-ylmethyl]phosphonic acid?
The canonical SMILES for [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-naphthalen-1-ylmethyl]phosphonic acid is CN(O)C(=O)CS(=O)(=O)C(c1cccc2ccccc12)P(=O)(O)O.
What is the InChIKey of [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-naphthalen-1-ylmethyl]phosphonic acid?
The InChIKey is ZVESHGXETCATEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO7PS/c1-15(17)13(16)9-24(21,22)14(23(18,19)20)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,14,17H,9H2,1H3,(H2,18,19,20).
What are the key properties of [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-naphthalen-1-ylmethyl]phosphonic acid?
[[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-naphthalen-1-ylmethyl]phosphonic acid has a molecular weight of 373.32 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[hydroxy(methyl)amino]-2-oxoethyl]sulfonyl-naphthalen-1-ylmethyl]phosphonic acid is sourced from PubChem (CID 155564416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).