2,5-bis[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-1,6,2,5-dioxadiazocane

C24H34N2O8S2 — CID 1018087

IUPAC2,5-bis[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-1,6,2,5-dioxadiazocane
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)cc(OC)c(C)c3C)OCCO2)c(C)c1C
InChIInChI=1S/C24H34N2O8S2/c1-15-13-21(31-7)17(3)19(5)23(15)35(27,28)25-9-10-26(34-12-11-33-25)36(29,30)24-16(2)14-22(32-8)18(4)20(24)6/h13-14H,9-12H2,1-8H3
InChIKeyXWTXYXNLIMYDKS-UHFFFAOYSA-N
MW542.68 g/mol
LogP3.11
Rot. Bonds6

About 2,5-bis[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-1,6,2,5-dioxadiazocane

2,5-bis[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-1,6,2,5-dioxadiazocane (PubChem CID 1018087) has the molecular formula C24H34N2O8S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is 2,5-bis[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-1,6,2,5-dioxadiazocane.

Molecular Properties

Compound Name2,5-bis[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-1,6,2,5-dioxadiazocane
PubChem CID1018087
Molecular FormulaC24H34N2O8S2
Molecular Weight542.68 g/mol
Exact Mass542.18
IUPAC Name2,5-bis[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-1,6,2,5-dioxadiazocane
SMILESCOc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)cc(OC)c(C)c3C)OCCO2)c(C)c1C
InChIInChI=1S/C24H34N2O8S2/c1-15-13-21(31-7)17(3)19(5)23(15)35(27,28)25-9-10-26(34-12-11-33-25)36(29,30)24-16(2)14-22(32-8)18(4)20(24)6/h13-14H,9-12H2,1-8H3
InChIKeyXWTXYXNLIMYDKS-UHFFFAOYSA-N
XLogP3.11
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-1,6,2,5-dioxadiazocane?
The IUPAC name of 2,5-bis[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-1,6,2,5-dioxadiazocane (CID 1018087) is 2,5-bis[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-1,6,2,5-dioxadiazocane.
What is the SMILES notation for 2,5-bis[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-1,6,2,5-dioxadiazocane?
The canonical SMILES for 2,5-bis[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-1,6,2,5-dioxadiazocane is COc1cc(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)cc(OC)c(C)c3C)OCCO2)c(C)c1C.
What is the InChIKey of 2,5-bis[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-1,6,2,5-dioxadiazocane?
The InChIKey is XWTXYXNLIMYDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O8S2/c1-15-13-21(31-7)17(3)19(5)23(15)35(27,28)25-9-10-26(34-12-11-33-25)36(29,30)24-16(2)14-22(32-8)18(4)20(24)6/h13-14H,9-12H2,1-8H3.
What are the key properties of 2,5-bis[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-1,6,2,5-dioxadiazocane?
2,5-bis[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-1,6,2,5-dioxadiazocane has a molecular weight of 542.68 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-1,6,2,5-dioxadiazocane is sourced from PubChem (CID 1018087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).