[4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate

C19H23NO6S — CID 22943532

IUPAC[4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate
SMILESCOc1ccc(CONC(=O)C(C)Cc2ccc(OS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H23NO6S/c1-14(12-15-4-10-18(11-5-15)26-27(3,22)23)19(21)20-25-13-16-6-8-17(24-2)9-7-16/h4-11,14H,12-13H2,1-3H3,(H,20,21)
InChIKeyFZXZRCKQUMSFED-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.46
Rot. Bonds9

About [4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate

[4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate (PubChem CID 22943532) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is [4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate
PubChem CID22943532
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name[4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate
SMILESCOc1ccc(CONC(=O)C(C)Cc2ccc(OS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H23NO6S/c1-14(12-15-4-10-18(11-5-15)26-27(3,22)23)19(21)20-25-13-16-6-8-17(24-2)9-7-16/h4-11,14H,12-13H2,1-3H3,(H,20,21)
InChIKeyFZXZRCKQUMSFED-UHFFFAOYSA-N
XLogP2.46
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate?
The IUPAC name of [4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate (CID 22943532) is [4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate is COc1ccc(CONC(=O)C(C)Cc2ccc(OS(C)(=O)=O)cc2)cc1.
What is the InChIKey of [4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate?
The InChIKey is FZXZRCKQUMSFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-14(12-15-4-10-18(11-5-15)26-27(3,22)23)19(21)20-25-13-16-6-8-17(24-2)9-7-16/h4-11,14H,12-13H2,1-3H3,(H,20,21).
What are the key properties of [4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate?
[4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate has a molecular weight of 393.46 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4-methoxyphenyl)methoxyamino]-2-methyl-3-oxopropyl]phenyl] methanesulfonate is sourced from PubChem (CID 22943532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).