(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine

C20H24N2O6S2 — CID 6979389

IUPAC(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]3OCCO[C@@H]32)cc1
InChIInChI=1S/C20H24N2O6S2/c1-15-3-7-17(8-4-15)29(23,24)21-11-12-22(20-19(21)27-13-14-28-20)30(25,26)18-9-5-16(2)6-10-18/h3-10,19-20H,11-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyCPULNQMJNJUZPL-PMACEKPBSA-N
MW452.55 g/mol
LogP1.70
Rot. Bonds4

About (4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine

(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine (PubChem CID 6979389) has the molecular formula C20H24N2O6S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is (4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine.

Molecular Properties

Compound Name(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
PubChem CID6979389
Molecular FormulaC20H24N2O6S2
Molecular Weight452.55 g/mol
Exact Mass452.11
IUPAC Name(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]3OCCO[C@@H]32)cc1
InChIInChI=1S/C20H24N2O6S2/c1-15-3-7-17(8-4-15)29(23,24)21-11-12-22(20-19(21)27-13-14-28-20)30(25,26)18-9-5-16(2)6-10-18/h3-10,19-20H,11-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyCPULNQMJNJUZPL-PMACEKPBSA-N
XLogP1.70
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinane
CID 110739862
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
2-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 134965346
3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinane
CID 46707965
7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane
CID 101052943
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
2,3-diethoxy-1,4-bis-(4-methylphenyl)sulfonylpiperazine
CID 2844836
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine?
The IUPAC name of (4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine (CID 6979389) is (4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine.
What is the SMILES notation for (4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine?
The canonical SMILES for (4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine is Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]3OCCO[C@@H]32)cc1.
What is the InChIKey of (4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine?
The InChIKey is CPULNQMJNJUZPL-PMACEKPBSA-N. The full InChI is InChI=1S/C20H24N2O6S2/c1-15-3-7-17(8-4-15)29(23,24)21-11-12-22(20-19(21)27-13-14-28-20)30(25,26)18-9-5-16(2)6-10-18/h3-10,19-20H,11-14H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine?
(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine has a molecular weight of 452.55 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine is sourced from PubChem (CID 6979389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).