1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone

C21H25NO6S — CID 3241062

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone
SMILESCc1ccc(CS(=O)(=O)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)cc1
InChIInChI=1S/C21H25NO6S/c1-16-2-4-17(5-3-16)14-29(24,25)15-18-6-7-19(28-18)20(23)22-10-8-21(9-11-22)26-12-13-27-21/h2-7H,8-15H2,1H3
InChIKeyFTBLWZCIGUUPFA-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.68
Rot. Bonds5

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone (PubChem CID 3241062) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone
PubChem CID3241062
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone
SMILESCc1ccc(CS(=O)(=O)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)cc1
InChIInChI=1S/C21H25NO6S/c1-16-2-4-17(5-3-16)14-29(24,25)15-18-6-7-19(28-18)20(23)22-10-8-21(9-11-22)26-12-13-27-21/h2-7H,8-15H2,1H3
InChIKeyFTBLWZCIGUUPFA-UHFFFAOYSA-N
XLogP2.68
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-5-{[(2-fluorobenzyl)sulfonyl]methyl}-2-furamide
CID 3583186
[5-(4-Propyl-phenoxymethyl)-furan-2-yl]-thiomorpholin-4-yl-methanone
CID 716993
furan-2-yl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 2552001
8-(5-{[(3-Methylbenzyl)sulfonyl]methyl}-2-furoyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 3236421
N-(4-fluorobenzyl)-5-{[(2-fluorobenzyl)sulfonyl]methyl}-2-furamide
CID 3236852
5-{[(2-methylbenzyl)sulfonyl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-furamide
CID 3238723
N-(3-ethoxypropyl)-5-{[(4-methylbenzyl)sulfonyl]methyl}-2-furamide
CID 3239109
N-(4-fluorobenzyl)-5-{[(4-fluorobenzyl)sulfonyl]methyl}-2-furamide
CID 3239272
5-{[(2-fluorobenzyl)sulfonyl]methyl}-N-(2-morpholin-4-ylethyl)-2-furamide
CID 3239348
N-(3-methoxypropyl)-5-{[(3-methylbenzyl)sulfonyl]methyl}-2-furamide
CID 3240384
N-(3-ethoxypropyl)-5-{[(3-methylbenzyl)sulfonyl]methyl}-2-furamide
CID 3241769
5-{[(4-methylbenzyl)sulfonyl]methyl}-N-(3-morpholin-4-ylpropyl)-2-furamide
CID 3241889

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone (CID 3241062) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone is Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)cc1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone?
The InChIKey is FTBLWZCIGUUPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-16-2-4-17(5-3-16)14-29(24,25)15-18-6-7-19(28-18)20(23)22-10-8-21(9-11-22)26-12-13-27-21/h2-7H,8-15H2,1H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone has a molecular weight of 419.50 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(4-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 3241062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).