1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one

C21H23NO5S — CID 100760013

IUPAC1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)Cc3ccccc3)CC1)O2
InChIInChI=1S/C21H23NO5S/c1-26-17-7-8-20-18(13-17)19(23)14-21(27-20)9-11-22(12-10-21)28(24,25)15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyTZTYFEDORFEYJD-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.03
Rot. Bonds4

About 1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one

1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 100760013) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID100760013
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)Cc3ccccc3)CC1)O2
InChIInChI=1S/C21H23NO5S/c1-26-17-7-8-20-18(13-17)19(23)14-21(27-20)9-11-22(12-10-21)28(24,25)15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
InChIKeyTZTYFEDORFEYJD-UHFFFAOYSA-N
XLogP3.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one (CID 100760013) is 1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)Cc3ccccc3)CC1)O2.
What is the InChIKey of 1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is TZTYFEDORFEYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-26-17-7-8-20-18(13-17)19(23)14-21(27-20)9-11-22(12-10-21)28(24,25)15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 401.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzylsulfonyl-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 100760013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).