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

C24H28FNO5S — CID 71618142

IUPAC2-fluoroethyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(C(=O)OCCF)CC2)O3)cc1
InChIInChI=1S/C24H28FNO5S/c1-32(28,29)17-18-2-4-19(5-3-18)20-6-7-22-21(16-20)8-9-24(31-22)10-13-26(14-11-24)23(27)30-15-12-25/h2-7,16H,8-15,17H2,1H3
InChIKeyYXEYJJHWWAMJAC-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.16
Rot. Bonds5

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

2-fluoroethyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 71618142) has the molecular formula C24H28FNO5S and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-fluoroethyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID71618142
Molecular FormulaC24H28FNO5S
Molecular Weight461.56 g/mol
Exact Mass461.17
IUPAC Name2-fluoroethyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(C(=O)OCCF)CC2)O3)cc1
InChIInChI=1S/C24H28FNO5S/c1-32(28,29)17-18-2-4-19(5-3-18)20-6-7-22-21(16-20)8-9-24(31-22)10-13-26(14-11-24)23(27)30-15-12-25/h2-7,16H,8-15,17H2,1H3
InChIKeyYXEYJJHWWAMJAC-UHFFFAOYSA-N
XLogP4.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of 2-fluoroethyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 71618142) is 2-fluoroethyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for 2-fluoroethyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for 2-fluoroethyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(C(=O)OCCF)CC2)O3)cc1.
What is the InChIKey of 2-fluoroethyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is YXEYJJHWWAMJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO5S/c1-32(28,29)17-18-2-4-19(5-3-18)20-6-7-22-21(16-20)8-9-24(31-22)10-13-26(14-11-24)23(27)30-15-12-25/h2-7,16H,8-15,17H2,1H3.
What are the key properties of 2-fluoroethyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
2-fluoroethyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 71618142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).