1'-tert-butyl-6-(4-methylsulfonylphenyl)spiro[chromene-2,4'-piperidine]

C24H29NO3S — CID 172826775

IUPAC1'-tert-butyl-6-(4-methylsulfonylphenyl)spiro[chromene-2,4'-piperidine]
SMILESCC(C)(C)N1CCC2(C=Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)CC1
InChIInChI=1S/C24H29NO3S/c1-23(2,3)25-15-13-24(14-16-25)12-11-20-17-19(7-10-22(20)28-24)18-5-8-21(9-6-18)29(4,26)27/h5-12,17H,13-16H2,1-4H3
InChIKeyUYYPPKQJBYRZCG-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.80
Rot. Bonds2

About 1'-tert-butyl-6-(4-methylsulfonylphenyl)spiro[chromene-2,4'-piperidine]

1'-tert-butyl-6-(4-methylsulfonylphenyl)spiro[chromene-2,4'-piperidine] (PubChem CID 172826775) has the molecular formula C24H29NO3S and a molecular weight of 411.57 g/mol. Its IUPAC name is 1'-tert-butyl-6-(4-methylsulfonylphenyl)spiro[chromene-2,4'-piperidine].

Molecular Properties

Compound Name1'-tert-butyl-6-(4-methylsulfonylphenyl)spiro[chromene-2,4'-piperidine]
PubChem CID172826775
Molecular FormulaC24H29NO3S
Molecular Weight411.57 g/mol
Exact Mass411.19
IUPAC Name1'-tert-butyl-6-(4-methylsulfonylphenyl)spiro[chromene-2,4'-piperidine]
SMILESCC(C)(C)N1CCC2(C=Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)CC1
InChIInChI=1S/C24H29NO3S/c1-23(2,3)25-15-13-24(14-16-25)12-11-20-17-19(7-10-22(20)28-24)18-5-8-21(9-6-18)29(4,26)27/h5-12,17H,13-16H2,1-4H3
InChIKeyUYYPPKQJBYRZCG-UHFFFAOYSA-N
XLogP4.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-tert-butyl-6-(4-methylsulfonylphenyl)spiro[chromene-2,4'-piperidine]?
The IUPAC name of 1'-tert-butyl-6-(4-methylsulfonylphenyl)spiro[chromene-2,4'-piperidine] (CID 172826775) is 1'-tert-butyl-6-(4-methylsulfonylphenyl)spiro[chromene-2,4'-piperidine].
What is the SMILES notation for 1'-tert-butyl-6-(4-methylsulfonylphenyl)spiro[chromene-2,4'-piperidine]?
The canonical SMILES for 1'-tert-butyl-6-(4-methylsulfonylphenyl)spiro[chromene-2,4'-piperidine] is CC(C)(C)N1CCC2(C=Cc3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3O2)CC1.
What is the InChIKey of 1'-tert-butyl-6-(4-methylsulfonylphenyl)spiro[chromene-2,4'-piperidine]?
The InChIKey is UYYPPKQJBYRZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3S/c1-23(2,3)25-15-13-24(14-16-25)12-11-20-17-19(7-10-22(20)28-24)18-5-8-21(9-6-18)29(4,26)27/h5-12,17H,13-16H2,1-4H3.
What are the key properties of 1'-tert-butyl-6-(4-methylsulfonylphenyl)spiro[chromene-2,4'-piperidine]?
1'-tert-butyl-6-(4-methylsulfonylphenyl)spiro[chromene-2,4'-piperidine] has a molecular weight of 411.57 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-tert-butyl-6-(4-methylsulfonylphenyl)spiro[chromene-2,4'-piperidine] is sourced from PubChem (CID 172826775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).