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

C25H30N3O7PS — CID 91373810

IUPACN-[1-methoxy-3-[4-(3-methoxybutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide
SMILESCOC(C)CCC1(C)C(=O)C(C2=NP(=O)(OC)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C25H30N3O7PS/c1-15(34-3)12-13-25(2)18-9-7-6-8-17(18)22(29)21(23(25)30)24-26-19-11-10-16(28-37(5,32)33)14-20(19)36(31,27-24)35-4/h6-11,14-15,21,28H,12-13H2,1-5H3,(H,26,27,31)
InChIKeyZZTJJMIMZVMWRM-UHFFFAOYSA-N
MW547.57 g/mol
LogP3.50
Rot. Bonds8

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

N-[1-methoxy-3-[4-(3-methoxybutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide (PubChem CID 91373810) has the molecular formula C25H30N3O7PS and a molecular weight of 547.57 g/mol. Its IUPAC name is N-[1-methoxy-3-[4-(3-methoxybutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-methoxy-3-[4-(3-methoxybutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide
PubChem CID91373810
Molecular FormulaC25H30N3O7PS
Molecular Weight547.57 g/mol
Exact Mass547.15
IUPAC NameN-[1-methoxy-3-[4-(3-methoxybutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide
SMILESCOC(C)CCC1(C)C(=O)C(C2=NP(=O)(OC)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C25H30N3O7PS/c1-15(34-3)12-13-25(2)18-9-7-6-8-17(18)22(29)21(23(25)30)24-26-19-11-10-16(28-37(5,32)33)14-20(19)36(31,27-24)35-4/h6-11,14-15,21,28H,12-13H2,1-5H3,(H,26,27,31)
InChIKeyZZTJJMIMZVMWRM-UHFFFAOYSA-N
XLogP3.50
TPSA140.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methoxy-3-[4-(3-methoxybutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide?
The IUPAC name of N-[1-methoxy-3-[4-(3-methoxybutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide (CID 91373810) is N-[1-methoxy-3-[4-(3-methoxybutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[1-methoxy-3-[4-(3-methoxybutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide?
The canonical SMILES for N-[1-methoxy-3-[4-(3-methoxybutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide is COC(C)CCC1(C)C(=O)C(C2=NP(=O)(OC)c3cc(NS(C)(=O)=O)ccc3N2)C(=O)c2ccccc21.
What is the InChIKey of N-[1-methoxy-3-[4-(3-methoxybutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide?
The InChIKey is ZZTJJMIMZVMWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N3O7PS/c1-15(34-3)12-13-25(2)18-9-7-6-8-17(18)22(29)21(23(25)30)24-26-19-11-10-16(28-37(5,32)33)14-20(19)36(31,27-24)35-4/h6-11,14-15,21,28H,12-13H2,1-5H3,(H,26,27,31).
What are the key properties of N-[1-methoxy-3-[4-(3-methoxybutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide?
N-[1-methoxy-3-[4-(3-methoxybutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide has a molecular weight of 547.57 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methoxy-3-[4-(3-methoxybutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1-oxo-4H-2,4,1λ5-benzodiazaphosphinin-7-yl]methanesulfonamide is sourced from PubChem (CID 91373810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).