8-[4-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]methyl]phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

C27H34N2O8S2 — CID 4548458

IUPAC8-[4-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]methyl]phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=S(=O)(c1ccc(Cc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C27H34N2O8S2/c30-38(31,28-13-9-26(10-14-28)34-17-18-35-26)24-5-1-22(2-6-24)21-23-3-7-25(8-4-23)39(32,33)29-15-11-27(12-16-29)36-19-20-37-27/h1-8H,9-21H2
InChIKeyNTGIPMRVPTXFEV-UHFFFAOYSA-N
MW578.71 g/mol
LogP2.33
Rot. Bonds6

About 8-[4-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]methyl]phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane

8-[4-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]methyl]phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 4548458) has the molecular formula C27H34N2O8S2 and a molecular weight of 578.71 g/mol. Its IUPAC name is 8-[4-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]methyl]phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[4-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]methyl]phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID4548458
Molecular FormulaC27H34N2O8S2
Molecular Weight578.71 g/mol
Exact Mass578.18
IUPAC Name8-[4-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]methyl]phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
SMILESO=S(=O)(c1ccc(Cc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2)cc1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C27H34N2O8S2/c30-38(31,28-13-9-26(10-14-28)34-17-18-35-26)24-5-1-22(2-6-24)21-23-3-7-25(8-4-23)39(32,33)29-15-11-27(12-16-29)36-19-20-37-27/h1-8H,9-21H2
InChIKeyNTGIPMRVPTXFEV-UHFFFAOYSA-N
XLogP2.33
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-[4-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]methyl]phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]methyl]phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[4-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]methyl]phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane (CID 4548458) is 8-[4-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]methyl]phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[4-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]methyl]phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[4-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]methyl]phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is O=S(=O)(c1ccc(Cc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2)cc1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 8-[4-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]methyl]phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is NTGIPMRVPTXFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O8S2/c30-38(31,28-13-9-26(10-14-28)34-17-18-35-26)24-5-1-22(2-6-24)21-23-3-7-25(8-4-23)39(32,33)29-15-11-27(12-16-29)36-19-20-37-27/h1-8H,9-21H2.
What are the key properties of 8-[4-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]methyl]phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane?
8-[4-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]methyl]phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 578.71 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)phenyl]methyl]phenyl]sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 4548458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).