8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

C18H27NO4S — CID 6465173

IUPAC8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c(C)c1C
InChIInChI=1S/C18H27NO4S/c1-12-13(2)15(4)17(16(5)14(12)3)24(20,21)19-8-6-18(7-9-19)22-10-11-23-18/h6-11H2,1-5H3
InChIKeyPRZPHNGQKWZCGR-UHFFFAOYSA-N
MW353.48 g/mol
LogP2.76
Rot. Bonds2

About 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 6465173) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID6465173
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCc1c(C)c(C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c(C)c1C
InChIInChI=1S/C18H27NO4S/c1-12-13(2)15(4)17(16(5)14(12)3)24(20,21)19-8-6-18(7-9-19)22-10-11-23-18/h6-11H2,1-5H3
InChIKeyPRZPHNGQKWZCGR-UHFFFAOYSA-N
XLogP2.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (CID 6465173) is 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is Cc1c(C)c(C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c(C)c1C.
What is the InChIKey of 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is PRZPHNGQKWZCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-12-13(2)15(4)17(16(5)14(12)3)24(20,21)19-8-6-18(7-9-19)22-10-11-23-18/h6-11H2,1-5H3.
What are the key properties of 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 353.48 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3,4,5,6-pentamethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 6465173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).