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

C28H29NO5S — CID 172793355

IUPAC[4-(benzylsulfonylmethyl)phenyl] spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESO=C(Oc1ccc(CS(=O)(=O)Cc2ccccc2)cc1)N1CCC2(CCc3ccccc3O2)CC1
InChIInChI=1S/C28H29NO5S/c30-27(29-18-16-28(17-19-29)15-14-24-8-4-5-9-26(24)34-28)33-25-12-10-23(11-13-25)21-35(31,32)20-22-6-2-1-3-7-22/h1-13H,14-21H2
InChIKeyPWGOHOFAAXUGRG-UHFFFAOYSA-N
MW491.61 g/mol
LogP5.16
Rot. Bonds5

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

[4-(benzylsulfonylmethyl)phenyl] spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 172793355) has the molecular formula C28H29NO5S and a molecular weight of 491.61 g/mol. Its IUPAC name is [4-(benzylsulfonylmethyl)phenyl] spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name[4-(benzylsulfonylmethyl)phenyl] spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID172793355
Molecular FormulaC28H29NO5S
Molecular Weight491.61 g/mol
Exact Mass491.18
IUPAC Name[4-(benzylsulfonylmethyl)phenyl] spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESO=C(Oc1ccc(CS(=O)(=O)Cc2ccccc2)cc1)N1CCC2(CCc3ccccc3O2)CC1
InChIInChI=1S/C28H29NO5S/c30-27(29-18-16-28(17-19-29)15-14-24-8-4-5-9-26(24)34-28)33-25-12-10-23(11-13-25)21-35(31,32)20-22-6-2-1-3-7-22/h1-13H,14-21H2
InChIKeyPWGOHOFAAXUGRG-UHFFFAOYSA-N
XLogP5.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxyphenyl)-1-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylethanone
CID 90565660
phenyl 6-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71618469
(4-methoxyphenyl)-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylmethanone
CID 90565595
6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172738250
tert-butyl 4-[6-[4-(benzylsulfonylmethyl)phenyl]-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-2'-yl]piperidine-1-carboxylate
CID 172838539
1-cyclopropylethyl 6-[4-(pyridin-2-ylmethylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081530
6-[4-(benzylsulfonylmethyl)phenyl]-1'-(3,3,4,4,4-pentafluorobutyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172714840
tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081518
6-[4-(benzylsulfonylmethyl)phenyl]-1'-(1,1,1-trifluoro-2-methylpropan-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 172865503
(1-methylcyclopropyl)methyl 6-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71617810
N-methyl-2-oxo-2-[(2R)-spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-yl]ethanesulfonamide
CID 129353054
(3,4-diethoxyphenyl)-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylmethanone
CID 90565605

Frequently Asked Questions

What is the IUPAC name of [4-(benzylsulfonylmethyl)phenyl] spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of [4-(benzylsulfonylmethyl)phenyl] spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 172793355) is [4-(benzylsulfonylmethyl)phenyl] spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for [4-(benzylsulfonylmethyl)phenyl] spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for [4-(benzylsulfonylmethyl)phenyl] spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is O=C(Oc1ccc(CS(=O)(=O)Cc2ccccc2)cc1)N1CCC2(CCc3ccccc3O2)CC1.
What is the InChIKey of [4-(benzylsulfonylmethyl)phenyl] spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is PWGOHOFAAXUGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5S/c30-27(29-18-16-28(17-19-29)15-14-24-8-4-5-9-26(24)34-28)33-25-12-10-23(11-13-25)21-35(31,32)20-22-6-2-1-3-7-22/h1-13H,14-21H2.
What are the key properties of [4-(benzylsulfonylmethyl)phenyl] spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
[4-(benzylsulfonylmethyl)phenyl] spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzylsulfonylmethyl)phenyl] spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 172793355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).