[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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Butoxy-naphthalene-2-carboxylic acid hydroxy-methyl-amide
CID 13672349
2-[[6-(4-Tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-2-carbonyl]amino]ethanesulfonic acid
CID 126604252
N-[2-[6-[1-(propan-2-ylsulfonylamino)propan-2-yl]naphthalen-2-yl]oxyethyl]benzamide
CID 10275986
2-[3-Naphthalen-2-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970147
p-[(1RS,2RS)-1-(10-mesyloxydecyl)-6-methoxy-1,2,3,4-tetrahydronaphth-2-yl]-N,N-dimethylbenzamide
CID 20135523
2-[(3S)-3-naphthalen-2-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 54242362
N-[2-[6-[1-(propylsulfonylamino)propan-2-yl]naphthalen-2-yl]oxyethyl]benzamide
CID 69889344
[(2S)-1-(6-methoxynaphthalen-2-yl)-1-oxopropan-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 88486660
[1,3-Dioxo-5-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 89182027
[1,3-Dioxo-6-(oxolan-2-ylmethoxy)benzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 89182028
2-[2-[(7,7-Dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyethyl acetate
CID 89182038
[5-[2-(Cyclohexylmethoxy)ethoxy]-1,3-dioxobenzo[de]isoquinolin-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 89182039

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).