1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonylmethyl]azetidine

C31H32F2N2O4S — CID 158985897

IUPAC1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonylmethyl]azetidine
SMILESO=S(=O)(CC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C31H32F2N2O4S/c32-31(33)38-29-12-10-25(17-30(29)39-31)40(36,37)20-22-18-35(19-22)24-9-7-23-8-11-28(34-13-4-14-34)27(26(23)16-24)15-21-5-2-1-3-6-21/h1-3,5-7,9-10,12,16-17,22,27-28H,4,8,11,13-15,18-20H2/t27-,28+/m1/s1
InChIKeyJPOIYCGOPJRNRY-IZLXSDGUSA-N
MW566.67 g/mol
LogP5.26
Rot. Bonds7

About 1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonylmethyl]azetidine

1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonylmethyl]azetidine (PubChem CID 158985897) has the molecular formula C31H32F2N2O4S and a molecular weight of 566.67 g/mol. Its IUPAC name is 1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonylmethyl]azetidine.

Molecular Properties

Compound Name1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonylmethyl]azetidine
PubChem CID158985897
Molecular FormulaC31H32F2N2O4S
Molecular Weight566.67 g/mol
Exact Mass566.21
IUPAC Name1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonylmethyl]azetidine
SMILESO=S(=O)(CC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C31H32F2N2O4S/c32-31(33)38-29-12-10-25(17-30(29)39-31)40(36,37)20-22-18-35(19-22)24-9-7-23-8-11-28(34-13-4-14-34)27(26(23)16-24)15-21-5-2-1-3-6-21/h1-3,5-7,9-10,12,16-17,22,27-28H,4,8,11,13-15,18-20H2/t27-,28+/m1/s1
InChIKeyJPOIYCGOPJRNRY-IZLXSDGUSA-N
XLogP5.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonylmethyl]azetidine?
The IUPAC name of 1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonylmethyl]azetidine (CID 158985897) is 1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonylmethyl]azetidine.
What is the SMILES notation for 1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonylmethyl]azetidine?
The canonical SMILES for 1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonylmethyl]azetidine is O=S(=O)(CC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonylmethyl]azetidine?
The InChIKey is JPOIYCGOPJRNRY-IZLXSDGUSA-N. The full InChI is InChI=1S/C31H32F2N2O4S/c32-31(33)38-29-12-10-25(17-30(29)39-31)40(36,37)20-22-18-35(19-22)24-9-7-23-8-11-28(34-13-4-14-34)27(26(23)16-24)15-21-5-2-1-3-6-21/h1-3,5-7,9-10,12,16-17,22,27-28H,4,8,11,13-15,18-20H2/t27-,28+/m1/s1.
What are the key properties of 1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonylmethyl]azetidine?
1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonylmethyl]azetidine has a molecular weight of 566.67 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S,8R)-7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-[(2,2-difluoro-1,3-benzodioxol-5-yl)sulfonylmethyl]azetidine is sourced from PubChem (CID 158985897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).