(7-methoxynaphthalen-2-yl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate

C22H23NO5S2 — CID 46523653

IUPAC(7-methoxynaphthalen-2-yl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
SMILESCOc1ccc2ccc(OC(=O)C3CCCN(S(=O)(=O)c4ccc(C)s4)C3)cc2c1
InChIInChI=1S/C22H23NO5S2/c1-15-5-10-21(29-15)30(25,26)23-11-3-4-17(14-23)22(24)28-20-9-7-16-6-8-19(27-2)12-18(16)13-20/h5-10,12-13,17H,3-4,11,14H2,1-2H3
InChIKeyXMIIVYFPHITSHW-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.22
Rot. Bonds5

About (7-methoxynaphthalen-2-yl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate

(7-methoxynaphthalen-2-yl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate (PubChem CID 46523653) has the molecular formula C22H23NO5S2 and a molecular weight of 445.56 g/mol. Its IUPAC name is (7-methoxynaphthalen-2-yl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name(7-methoxynaphthalen-2-yl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
PubChem CID46523653
Molecular FormulaC22H23NO5S2
Molecular Weight445.56 g/mol
Exact Mass445.10
IUPAC Name(7-methoxynaphthalen-2-yl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
SMILESCOc1ccc2ccc(OC(=O)C3CCCN(S(=O)(=O)c4ccc(C)s4)C3)cc2c1
InChIInChI=1S/C22H23NO5S2/c1-15-5-10-21(29-15)30(25,26)23-11-3-4-17(14-23)22(24)28-20-9-7-16-6-8-19(27-2)12-18(16)13-20/h5-10,12-13,17H,3-4,11,14H2,1-2H3
InChIKeyXMIIVYFPHITSHW-UHFFFAOYSA-N
XLogP4.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 2055816
(2-chloro-4-cyanophenyl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 18272789
(7-methoxynaphthalen-2-yl) cyclohexanecarboxylate
CID 60592496
methyl 4-methyl-2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 55526772
(3S)-N-(2-methoxyphenyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 30534952
(3R)-3-(4-methoxyphenyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine
CID 94919570
N'-(2,5-dimethylfuran-3-carbonyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbohydrazide
CID 55527745
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
methyl 3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]thiophene-2-carboxylate
CID 24643102
1,3-benzodioxol-5-yl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 43013494
(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 34827204
ethyl (3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 2205762

Frequently Asked Questions

What is the IUPAC name of (7-methoxynaphthalen-2-yl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of (7-methoxynaphthalen-2-yl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate (CID 46523653) is (7-methoxynaphthalen-2-yl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for (7-methoxynaphthalen-2-yl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for (7-methoxynaphthalen-2-yl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate is COc1ccc2ccc(OC(=O)C3CCCN(S(=O)(=O)c4ccc(C)s4)C3)cc2c1.
What is the InChIKey of (7-methoxynaphthalen-2-yl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate?
The InChIKey is XMIIVYFPHITSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S2/c1-15-5-10-21(29-15)30(25,26)23-11-3-4-17(14-23)22(24)28-20-9-7-16-6-8-19(27-2)12-18(16)13-20/h5-10,12-13,17H,3-4,11,14H2,1-2H3.
What are the key properties of (7-methoxynaphthalen-2-yl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate?
(7-methoxynaphthalen-2-yl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxynaphthalen-2-yl) 1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 46523653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).