1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol

C17H21NO4S — CID 51322615

IUPAC1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol
SMILESCOc1ccc2ccc(O)c(CN(C)C3CCS(=O)(=O)C3)c2c1
InChIInChI=1S/C17H21NO4S/c1-18(13-7-8-23(20,21)11-13)10-16-15-9-14(22-2)5-3-12(15)4-6-17(16)19/h3-6,9,13,19H,7-8,10-11H2,1-2H3
InChIKeyCBWKGCFSLJKFMV-UHFFFAOYSA-N
MW335.42 g/mol
LogP2.17
Rot. Bonds4

About 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol

1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol (PubChem CID 51322615) has the molecular formula C17H21NO4S and a molecular weight of 335.42 g/mol. Its IUPAC name is 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol.

Molecular Properties

Compound Name1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol
PubChem CID51322615
Molecular FormulaC17H21NO4S
Molecular Weight335.42 g/mol
Exact Mass335.12
IUPAC Name1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol
SMILESCOc1ccc2ccc(O)c(CN(C)C3CCS(=O)(=O)C3)c2c1
InChIInChI=1S/C17H21NO4S/c1-18(13-7-8-23(20,21)11-13)10-16-15-9-14(22-2)5-3-12(15)4-6-17(16)19/h3-6,9,13,19H,7-8,10-11H2,1-2H3
InChIKeyCBWKGCFSLJKFMV-UHFFFAOYSA-N
XLogP2.17
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol
CID 82981858
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643441
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
N-ethyl-N-[(5-methoxy-2H-indazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 70714676
4-chloro-2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6-methoxyphenol
CID 104637884
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
N-(1,1-dioxothiolan-3-yl)-2,4-dimethoxy-N-methylbenzamide
CID 18107337
4-[1-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-2-methoxyphenol
CID 82982632
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 40607572
2-(2-chloro-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110769973
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517406
N-[(3R)-1,1-dioxothiolan-3-yl]-5-methoxy-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 9344385

Frequently Asked Questions

What is the IUPAC name of 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol?
The IUPAC name of 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol (CID 51322615) is 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol.
What is the SMILES notation for 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol?
The canonical SMILES for 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol is COc1ccc2ccc(O)c(CN(C)C3CCS(=O)(=O)C3)c2c1.
What is the InChIKey of 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol?
The InChIKey is CBWKGCFSLJKFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-18(13-7-8-23(20,21)11-13)10-16-15-9-14(22-2)5-3-12(15)4-6-17(16)19/h3-6,9,13,19H,7-8,10-11H2,1-2H3.
What are the key properties of 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol?
1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol has a molecular weight of 335.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-7-methoxynaphthalen-2-ol is sourced from PubChem (CID 51322615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).