5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one

C27H29N3O8S2 — CID 67121947

IUPAC5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one
SMILESCS(=O)(=O)CCCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)N3)cc2)cn1
InChIInChI=1S/C27H29N3O8S2/c1-39(32,33)15-3-14-36-27-13-10-20(17-28-27)38-24-5-2-4-21-22(24)11-12-25(21)37-19-8-6-18(7-9-19)23-16-26(31)30-40(34,35)29-23/h2,4-10,13,17,23,25,29H,3,11-12,14-16H2,1H3,(H,30,31)/t23?,25-/m1/s1
InChIKeyUKWAFPDASOHWOC-XSWBTSGESA-N
MW587.68 g/mol
LogP3.15
Rot. Bonds10

About 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one

5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one (PubChem CID 67121947) has the molecular formula C27H29N3O8S2 and a molecular weight of 587.68 g/mol. Its IUPAC name is 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one.

Molecular Properties

Compound Name5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one
PubChem CID67121947
Molecular FormulaC27H29N3O8S2
Molecular Weight587.68 g/mol
Exact Mass587.14
IUPAC Name5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one
SMILESCS(=O)(=O)CCCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)N3)cc2)cn1
InChIInChI=1S/C27H29N3O8S2/c1-39(32,33)15-3-14-36-27-13-10-20(17-28-27)38-24-5-2-4-21-22(24)11-12-25(21)37-19-8-6-18(7-9-19)23-16-26(31)30-40(34,35)29-23/h2,4-10,13,17,23,25,29H,3,11-12,14-16H2,1H3,(H,30,31)/t23?,25-/m1/s1
InChIKeyUKWAFPDASOHWOC-XSWBTSGESA-N
XLogP3.15
TPSA149.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one?
The IUPAC name of 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one (CID 67121947) is 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one.
What is the SMILES notation for 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one?
The canonical SMILES for 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one is CS(=O)(=O)CCCOc1ccc(Oc2cccc3c2CC[C@H]3Oc2ccc(C3CC(=O)NS(=O)(=O)N3)cc2)cn1.
What is the InChIKey of 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one?
The InChIKey is UKWAFPDASOHWOC-XSWBTSGESA-N. The full InChI is InChI=1S/C27H29N3O8S2/c1-39(32,33)15-3-14-36-27-13-10-20(17-28-27)38-24-5-2-4-21-22(24)11-12-25(21)37-19-8-6-18(7-9-19)23-16-26(31)30-40(34,35)29-23/h2,4-10,13,17,23,25,29H,3,11-12,14-16H2,1H3,(H,30,31)/t23?,25-/m1/s1.
What are the key properties of 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one?
5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one has a molecular weight of 587.68 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(1R)-4-[[6-(3-methylsulfonylpropoxy)-3-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxo-1,2,6-thiadiazinan-3-one is sourced from PubChem (CID 67121947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).