N-[1-hydroxy-3-[4-methyl-4-(2-methylpropyl)-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide

C23H26N3O6PS — CID 90965542

IUPACN-[1-hydroxy-3-[4-methyl-4-(2-methylpropyl)-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide
SMILESCC(C)CC1(C)C(=O)C(C2=NP(=O)(O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C23H26N3O6PS/c1-13(2)12-23(3)16-8-6-5-7-15(16)20(27)19(21(23)28)22-24-17-10-9-14(26-34(4,31)32)11-18(17)33(29,30)25-22/h5-11,13,19,26H,12H2,1-4H3,(H2,24,25,29,30)
InChIKeySDMRSOZSQGLFKX-UHFFFAOYSA-N
MW503.52 g/mol
LogP3.08
Rot. Bonds5

About N-[1-hydroxy-3-[4-methyl-4-(2-methylpropyl)-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide

N-[1-hydroxy-3-[4-methyl-4-(2-methylpropyl)-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide (PubChem CID 90965542) has the molecular formula C23H26N3O6PS and a molecular weight of 503.52 g/mol. Its IUPAC name is N-[1-hydroxy-3-[4-methyl-4-(2-methylpropyl)-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-hydroxy-3-[4-methyl-4-(2-methylpropyl)-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide
PubChem CID90965542
Molecular FormulaC23H26N3O6PS
Molecular Weight503.52 g/mol
Exact Mass503.13
IUPAC NameN-[1-hydroxy-3-[4-methyl-4-(2-methylpropyl)-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide
SMILESCC(C)CC1(C)C(=O)C(C2=NP(=O)(O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C23H26N3O6PS/c1-13(2)12-23(3)16-8-6-5-7-15(16)20(27)19(21(23)28)22-24-17-10-9-14(26-34(4,31)32)11-18(17)33(29,30)25-22/h5-11,13,19,26H,12H2,1-4H3,(H2,24,25,29,30)
InChIKeySDMRSOZSQGLFKX-UHFFFAOYSA-N
XLogP3.08
TPSA142.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-3-[4-methyl-4-(2-methylpropyl)-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide?
The IUPAC name of N-[1-hydroxy-3-[4-methyl-4-(2-methylpropyl)-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide (CID 90965542) is N-[1-hydroxy-3-[4-methyl-4-(2-methylpropyl)-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[1-hydroxy-3-[4-methyl-4-(2-methylpropyl)-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide?
The canonical SMILES for N-[1-hydroxy-3-[4-methyl-4-(2-methylpropyl)-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide is CC(C)CC1(C)C(=O)C(C2=NP(=O)(O)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21.
What is the InChIKey of N-[1-hydroxy-3-[4-methyl-4-(2-methylpropyl)-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide?
The InChIKey is SDMRSOZSQGLFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N3O6PS/c1-13(2)12-23(3)16-8-6-5-7-15(16)20(27)19(21(23)28)22-24-17-10-9-14(26-34(4,31)32)11-18(17)33(29,30)25-22/h5-11,13,19,26H,12H2,1-4H3,(H2,24,25,29,30).
What are the key properties of N-[1-hydroxy-3-[4-methyl-4-(2-methylpropyl)-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide?
N-[1-hydroxy-3-[4-methyl-4-(2-methylpropyl)-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide has a molecular weight of 503.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-3-[4-methyl-4-(2-methylpropyl)-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide is sourced from PubChem (CID 90965542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).