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

C28H31NO3S — CID 172686393

IUPAC1'-benzyl-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(Cc4ccccc4)CC2)O3)cc1
InChIInChI=1S/C28H31NO3S/c1-33(30,31)21-23-7-9-24(10-8-23)25-11-12-27-26(19-25)13-14-28(32-27)15-17-29(18-16-28)20-22-5-3-2-4-6-22/h2-12,19H,13-18,20-21H2,1H3
InChIKeyBCAJAWHPSISIPQ-UHFFFAOYSA-N
MW461.63 g/mol
LogP5.26
Rot. Bonds5

About 1'-benzyl-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]

1'-benzyl-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 172686393) has the molecular formula C28H31NO3S and a molecular weight of 461.63 g/mol. Its IUPAC name is 1'-benzyl-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID172686393
Molecular FormulaC28H31NO3S
Molecular Weight461.63 g/mol
Exact Mass461.20
IUPAC Name1'-benzyl-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(Cc4ccccc4)CC2)O3)cc1
InChIInChI=1S/C28H31NO3S/c1-33(30,31)21-23-7-9-24(10-8-23)25-11-12-27-26(19-25)13-14-28(32-27)15-17-29(18-16-28)20-22-5-3-2-4-6-22/h2-12,19H,13-18,20-21H2,1H3
InChIKeyBCAJAWHPSISIPQ-UHFFFAOYSA-N
XLogP5.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 1'-benzyl-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 172686393) is 1'-benzyl-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 1'-benzyl-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 1'-benzyl-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is CS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(Cc4ccccc4)CC2)O3)cc1.
What is the InChIKey of 1'-benzyl-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is BCAJAWHPSISIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3S/c1-33(30,31)21-23-7-9-24(10-8-23)25-11-12-27-26(19-25)13-14-28(32-27)15-17-29(18-16-28)20-22-5-3-2-4-6-22/h2-12,19H,13-18,20-21H2,1H3.
What are the key properties of 1'-benzyl-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]?
1'-benzyl-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 461.63 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 172686393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).