[methyl-(6-propan-2-yloxynaphthalene-2-carbonyl)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C25H31NO6S — CID 130318783

IUPAC[methyl-(6-propan-2-yloxynaphthalene-2-carbonyl)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC(C)Oc1ccc2cc(C(=O)N(C)OS(=O)(=O)CC34CCC(CC3=O)C4(C)C)ccc2c1
InChIInChI=1S/C25H31NO6S/c1-16(2)31-21-9-8-17-12-19(7-6-18(17)13-21)23(28)26(5)32-33(29,30)15-25-11-10-20(14-22(25)27)24(25,3)4/h6-9,12-13,16,20H,10-11,14-15H2,1-5H3
InChIKeyUNAGWDHSZRYJDA-UHFFFAOYSA-N
MW473.59 g/mol
LogP4.36
Rot. Bonds7

About [methyl-(6-propan-2-yloxynaphthalene-2-carbonyl)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[methyl-(6-propan-2-yloxynaphthalene-2-carbonyl)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 130318783) has the molecular formula C25H31NO6S and a molecular weight of 473.59 g/mol. Its IUPAC name is [methyl-(6-propan-2-yloxynaphthalene-2-carbonyl)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[methyl-(6-propan-2-yloxynaphthalene-2-carbonyl)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID130318783
Molecular FormulaC25H31NO6S
Molecular Weight473.59 g/mol
Exact Mass473.19
IUPAC Name[methyl-(6-propan-2-yloxynaphthalene-2-carbonyl)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC(C)Oc1ccc2cc(C(=O)N(C)OS(=O)(=O)CC34CCC(CC3=O)C4(C)C)ccc2c1
InChIInChI=1S/C25H31NO6S/c1-16(2)31-21-9-8-17-12-19(7-6-18(17)13-21)23(28)26(5)32-33(29,30)15-25-11-10-20(14-22(25)27)24(25,3)4/h6-9,12-13,16,20H,10-11,14-15H2,1-5H3
InChIKeyUNAGWDHSZRYJDA-UHFFFAOYSA-N
XLogP4.36
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [methyl-(6-propan-2-yloxynaphthalene-2-carbonyl)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [methyl-(6-propan-2-yloxynaphthalene-2-carbonyl)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 130318783) is [methyl-(6-propan-2-yloxynaphthalene-2-carbonyl)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [methyl-(6-propan-2-yloxynaphthalene-2-carbonyl)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [methyl-(6-propan-2-yloxynaphthalene-2-carbonyl)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC(C)Oc1ccc2cc(C(=O)N(C)OS(=O)(=O)CC34CCC(CC3=O)C4(C)C)ccc2c1.
What is the InChIKey of [methyl-(6-propan-2-yloxynaphthalene-2-carbonyl)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is UNAGWDHSZRYJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6S/c1-16(2)31-21-9-8-17-12-19(7-6-18(17)13-21)23(28)26(5)32-33(29,30)15-25-11-10-20(14-22(25)27)24(25,3)4/h6-9,12-13,16,20H,10-11,14-15H2,1-5H3.
What are the key properties of [methyl-(6-propan-2-yloxynaphthalene-2-carbonyl)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[methyl-(6-propan-2-yloxynaphthalene-2-carbonyl)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 473.59 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-(6-propan-2-yloxynaphthalene-2-carbonyl)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 130318783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).