N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide

C21H25NO5S — CID 9009834

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)COc1ccc2ccccc2c1C=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H25NO5S/c1-15(2)11-22(17-9-10-28(25,26)14-17)21(24)13-27-20-8-7-16-5-3-4-6-18(16)19(20)12-23/h3-8,12,15,17H,9-11,13-14H2,1-2H3/t17-/m1/s1
InChIKeyBBYRGSLBGDQTIW-QGZVFWFLSA-N
MW403.50 g/mol
LogP2.70
Rot. Bonds7

About N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide (PubChem CID 9009834) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide
PubChem CID9009834
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)COc1ccc2ccccc2c1C=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H25NO5S/c1-15(2)11-22(17-9-10-28(25,26)14-17)21(24)13-27-20-8-7-16-5-3-4-6-18(16)19(20)12-23/h3-8,12,15,17H,9-11,13-14H2,1-2H3/t17-/m1/s1
InChIKeyBBYRGSLBGDQTIW-QGZVFWFLSA-N
XLogP2.70
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methoxyethyl)acetamide
CID 9009895
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(2-phenylphenoxy)acetamide
CID 8501582
2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7260038
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-formyl-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 7612355
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-naphthalen-1-yloxyacetamide
CID 7851016
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377281
2-(4-cyano-2-methoxyphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7533418
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4-formylbenzoate
CID 55313477
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812254
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726850
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508276
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790152

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide (CID 9009834) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide is CC(C)CN(C(=O)COc1ccc2ccccc2c1C=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide?
The InChIKey is BBYRGSLBGDQTIW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-15(2)11-22(17-9-10-28(25,26)14-17)21(24)13-27-20-8-7-16-5-3-4-6-18(16)19(20)12-23/h3-8,12,15,17H,9-11,13-14H2,1-2H3/t17-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide has a molecular weight of 403.50 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-formylnaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 9009834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).