5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-cyclopropylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole

C19H31NO6S2 — CID 140637759

IUPAC5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-cyclopropylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESO=S(=O)(C1CCC2C(CCN2S(=O)(=O)C2CC2)C1)C1CCC2OCCOC2C1
InChIInChI=1S/C19H31NO6S2/c21-27(22,16-4-6-18-19(12-16)26-10-9-25-18)15-3-5-17-13(11-15)7-8-20(17)28(23,24)14-1-2-14/h13-19H,1-12H2
InChIKeyPGPZMKLAXGKDBT-UHFFFAOYSA-N
MW433.59 g/mol
LogP1.47
Rot. Bonds4

About 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-cyclopropylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole

5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-cyclopropylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (PubChem CID 140637759) has the molecular formula C19H31NO6S2 and a molecular weight of 433.59 g/mol. Its IUPAC name is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-cyclopropylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole.

Molecular Properties

Compound Name5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-cyclopropylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
PubChem CID140637759
Molecular FormulaC19H31NO6S2
Molecular Weight433.59 g/mol
Exact Mass433.16
IUPAC Name5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-cyclopropylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
SMILESO=S(=O)(C1CCC2C(CCN2S(=O)(=O)C2CC2)C1)C1CCC2OCCOC2C1
InChIInChI=1S/C19H31NO6S2/c21-27(22,16-4-6-18-19(12-16)26-10-9-25-18)15-3-5-17-13(11-15)7-8-20(17)28(23,24)14-1-2-14/h13-19H,1-12H2
InChIKeyPGPZMKLAXGKDBT-UHFFFAOYSA-N
XLogP1.47
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.59
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-cyclopropylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-cyclopropylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The IUPAC name of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-cyclopropylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole (CID 140637759) is 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-cyclopropylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole.
What is the SMILES notation for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-cyclopropylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The canonical SMILES for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-cyclopropylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is O=S(=O)(C1CCC2C(CCN2S(=O)(=O)C2CC2)C1)C1CCC2OCCOC2C1.
What is the InChIKey of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-cyclopropylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
The InChIKey is PGPZMKLAXGKDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO6S2/c21-27(22,16-4-6-18-19(12-16)26-10-9-25-18)15-3-5-17-13(11-15)7-8-20(17)28(23,24)14-1-2-14/h13-19H,1-12H2.
What are the key properties of 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-cyclopropylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole?
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-cyclopropylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole has a molecular weight of 433.59 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-ylsulfonyl)-1-cyclopropylsulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole is sourced from PubChem (CID 140637759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).