1'-(4-propan-2-ylsulfonylphenyl)spiro[3,4-dihydrochromene-2,4'-piperidine]

C22H27NO3S — CID 123651846

IUPAC1'-(4-propan-2-ylsulfonylphenyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)S(=O)(=O)c1ccc(N2CCC3(CCc4ccccc4O3)CC2)cc1
InChIInChI=1S/C22H27NO3S/c1-17(2)27(24,25)20-9-7-19(8-10-20)23-15-13-22(14-16-23)12-11-18-5-3-4-6-21(18)26-22/h3-10,17H,11-16H2,1-2H3
InChIKeyJUNIHBGWHVWGKC-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.23
Rot. Bonds3

About 1'-(4-propan-2-ylsulfonylphenyl)spiro[3,4-dihydrochromene-2,4'-piperidine]

1'-(4-propan-2-ylsulfonylphenyl)spiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 123651846) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1'-(4-propan-2-ylsulfonylphenyl)spiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name1'-(4-propan-2-ylsulfonylphenyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID123651846
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name1'-(4-propan-2-ylsulfonylphenyl)spiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)S(=O)(=O)c1ccc(N2CCC3(CCc4ccccc4O3)CC2)cc1
InChIInChI=1S/C22H27NO3S/c1-17(2)27(24,25)20-9-7-19(8-10-20)23-15-13-22(14-16-23)12-11-18-5-3-4-6-21(18)26-22/h3-10,17H,11-16H2,1-2H3
InChIKeyJUNIHBGWHVWGKC-UHFFFAOYSA-N
XLogP4.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-(4-propan-2-ylsulfonylphenyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 1'-(4-propan-2-ylsulfonylphenyl)spiro[3,4-dihydrochromene-2,4'-piperidine] (CID 123651846) is 1'-(4-propan-2-ylsulfonylphenyl)spiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 1'-(4-propan-2-ylsulfonylphenyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 1'-(4-propan-2-ylsulfonylphenyl)spiro[3,4-dihydrochromene-2,4'-piperidine] is CC(C)S(=O)(=O)c1ccc(N2CCC3(CCc4ccccc4O3)CC2)cc1.
What is the InChIKey of 1'-(4-propan-2-ylsulfonylphenyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is JUNIHBGWHVWGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-17(2)27(24,25)20-9-7-19(8-10-20)23-15-13-22(14-16-23)12-11-18-5-3-4-6-21(18)26-22/h3-10,17H,11-16H2,1-2H3.
What are the key properties of 1'-(4-propan-2-ylsulfonylphenyl)spiro[3,4-dihydrochromene-2,4'-piperidine]?
1'-(4-propan-2-ylsulfonylphenyl)spiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 385.53 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(4-propan-2-ylsulfonylphenyl)spiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 123651846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).