1'-benzylsulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one

C21H23NO4S — CID 100759022

IUPAC1'-benzylsulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1ccc2c(c1)OC1(CCN(S(=O)(=O)Cc3ccccc3)CC1)CC2=O
InChIInChI=1S/C21H23NO4S/c1-16-7-8-18-19(23)14-21(26-20(18)13-16)9-11-22(12-10-21)27(24,25)15-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyKVEUKCPPFBGIMY-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.32
Rot. Bonds3

About 1'-benzylsulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-benzylsulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 100759022) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1'-benzylsulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-benzylsulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID100759022
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name1'-benzylsulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1ccc2c(c1)OC1(CCN(S(=O)(=O)Cc3ccccc3)CC1)CC2=O
InChIInChI=1S/C21H23NO4S/c1-16-7-8-18-19(23)14-21(26-20(18)13-16)9-11-22(12-10-21)27(24,25)15-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3
InChIKeyKVEUKCPPFBGIMY-UHFFFAOYSA-N
XLogP3.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-benzylsulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-benzylsulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 100759022) is 1'-benzylsulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-benzylsulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-benzylsulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one is Cc1ccc2c(c1)OC1(CCN(S(=O)(=O)Cc3ccccc3)CC1)CC2=O.
What is the InChIKey of 1'-benzylsulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is KVEUKCPPFBGIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-16-7-8-18-19(23)14-21(26-20(18)13-16)9-11-22(12-10-21)27(24,25)15-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3.
What are the key properties of 1'-benzylsulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-benzylsulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 385.49 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzylsulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 100759022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).