1-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C22H29NO5S2 — CID 90631049

IUPAC1-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCSC(c3ccc4c(c3)OCO4)CC1)C(=O)C2
InChIInChI=1S/C22H29NO5S2/c1-21(2)16-5-7-22(21,20(24)12-16)13-30(25,26)23-8-6-19(29-10-9-23)15-3-4-17-18(11-15)28-14-27-17/h3-4,11,16,19H,5-10,12-14H2,1-2H3
InChIKeyIKMXQOQAVGUHOK-UHFFFAOYSA-N
MW451.61 g/mol
LogP3.62
Rot. Bonds4

About 1-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

1-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 90631049) has the molecular formula C22H29NO5S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is 1-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name1-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID90631049
Molecular FormulaC22H29NO5S2
Molecular Weight451.61 g/mol
Exact Mass451.15
IUPAC Name1-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)N1CCSC(c3ccc4c(c3)OCO4)CC1)C(=O)C2
InChIInChI=1S/C22H29NO5S2/c1-21(2)16-5-7-22(21,20(24)12-16)13-30(25,26)23-8-6-19(29-10-9-23)15-3-4-17-18(11-15)28-14-27-17/h3-4,11,16,19H,5-10,12-14H2,1-2H3
InChIKeyIKMXQOQAVGUHOK-UHFFFAOYSA-N
XLogP3.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 1-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 90631049) is 1-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 1-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 1-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1(CS(=O)(=O)N1CCSC(c3ccc4c(c3)OCO4)CC1)C(=O)C2.
What is the InChIKey of 1-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is IKMXQOQAVGUHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S2/c1-21(2)16-5-7-22(21,20(24)12-16)13-30(25,26)23-8-6-19(29-10-9-23)15-3-4-17-18(11-15)28-14-27-17/h3-4,11,16,19H,5-10,12-14H2,1-2H3.
What are the key properties of 1-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
1-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 451.61 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 90631049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).