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

C20H23NO5S — CID 20859556

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(2-methylphenyl)sulfinylmethyl]furan-2-yl]methanone
SMILESCc1ccccc1S(=O)Cc1ccc(C(=O)N2CCC3(CC2)OCCO3)o1
InChIInChI=1S/C20H23NO5S/c1-15-4-2-3-5-18(15)27(23)14-16-6-7-17(26-16)19(22)21-10-8-20(9-11-21)24-12-13-25-20/h2-7H,8-14H2,1H3
InChIKeyWTGQVGICHADMLJ-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.87
Rot. Bonds4

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

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(2-methylphenyl)sulfinylmethyl]furan-2-yl]methanone (PubChem CID 20859556) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(2-methylphenyl)sulfinylmethyl]furan-2-yl]methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(2-methylphenyl)sulfinylmethyl]furan-2-yl]methanone
PubChem CID20859556
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(2-methylphenyl)sulfinylmethyl]furan-2-yl]methanone
SMILESCc1ccccc1S(=O)Cc1ccc(C(=O)N2CCC3(CC2)OCCO3)o1
InChIInChI=1S/C20H23NO5S/c1-15-4-2-3-5-18(15)27(23)14-16-6-7-17(26-16)19(22)21-10-8-20(9-11-21)24-12-13-25-20/h2-7H,8-14H2,1H3
InChIKeyWTGQVGICHADMLJ-UHFFFAOYSA-N
XLogP2.87
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(2-methylphenyl)sulfinylmethyl]furan-2-yl]methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(2-methylphenyl)sulfinylmethyl]furan-2-yl]methanone (CID 20859556) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(2-methylphenyl)sulfinylmethyl]furan-2-yl]methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(2-methylphenyl)sulfinylmethyl]furan-2-yl]methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(2-methylphenyl)sulfinylmethyl]furan-2-yl]methanone is Cc1ccccc1S(=O)Cc1ccc(C(=O)N2CCC3(CC2)OCCO3)o1.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(2-methylphenyl)sulfinylmethyl]furan-2-yl]methanone?
The InChIKey is WTGQVGICHADMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-15-4-2-3-5-18(15)27(23)14-16-6-7-17(26-16)19(22)21-10-8-20(9-11-21)24-12-13-25-20/h2-7H,8-14H2,1H3.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(2-methylphenyl)sulfinylmethyl]furan-2-yl]methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(2-methylphenyl)sulfinylmethyl]furan-2-yl]methanone has a molecular weight of 389.47 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-[(2-methylphenyl)sulfinylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 20859556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).