6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

C21H25NO3S — CID 158107233

IUPAC6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCNCC2)O3)cc1
InChIInChI=1S/C21H25NO3S/c1-26(23,24)15-16-2-4-17(5-3-16)18-6-7-20-19(14-18)8-9-21(25-20)10-12-22-13-11-21/h2-7,14,22H,8-13,15H2,1H3
InChIKeyFPZISXPIXZYDMA-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.35
Rot. Bonds3

About 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 158107233) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID158107233
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCNCC2)O3)cc1
InChIInChI=1S/C21H25NO3S/c1-26(23,24)15-16-2-4-17(5-3-16)18-6-7-20-19(14-18)8-9-21(25-20)10-12-22-13-11-21/h2-7,14,22H,8-13,15H2,1H3
InChIKeyFPZISXPIXZYDMA-UHFFFAOYSA-N
XLogP3.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 158107233) is 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is CS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCNCC2)O3)cc1.
What is the InChIKey of 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is FPZISXPIXZYDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-26(23,24)15-16-2-4-17(5-3-16)18-6-7-20-19(14-18)8-9-21(25-20)10-12-22-13-11-21/h2-7,14,22H,8-13,15H2,1H3.
What are the key properties of 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 371.50 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 158107233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).