1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone

C21H25NO6S — CID 3236421

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone
SMILESCc1cccc(CS(=O)(=O)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)c1
InChIInChI=1S/C21H25NO6S/c1-16-3-2-4-17(13-16)14-29(24,25)15-18-5-6-19(28-18)20(23)22-9-7-21(8-10-22)26-11-12-27-21/h2-6,13H,7-12,14-15H2,1H3
InChIKeyHNFJHWMNFXUNRT-UHFFFAOYSA-N
MW419.50 g/mol
LogP2.68
Rot. Bonds5

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone (PubChem CID 3236421) 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-[(3-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone
PubChem CID3236421
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone
SMILESCc1cccc(CS(=O)(=O)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)c1
InChIInChI=1S/C21H25NO6S/c1-16-3-2-4-17(13-16)14-29(24,25)15-18-5-6-19(28-18)20(23)22-9-7-21(8-10-22)26-11-12-27-21/h2-6,13H,7-12,14-15H2,1H3
InChIKeyHNFJHWMNFXUNRT-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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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone (CID 3236421) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone is Cc1cccc(CS(=O)(=O)Cc2ccc(C(=O)N3CCC4(CC3)OCCO4)o2)c1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone?
The InChIKey is HNFJHWMNFXUNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-16-3-2-4-17(13-16)14-29(24,25)15-18-5-6-19(28-18)20(23)22-9-7-21(8-10-22)26-11-12-27-21/h2-6,13H,7-12,14-15H2,1H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(3-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(3-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-[(3-methylphenyl)methylsulfonylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 3236421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).