5,7-dimethyl-1'-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C22H22N2O6S — CID 108782702

IUPAC5,7-dimethyl-1'-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c2c(c1)OC1(CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC1)CC2=O
InChIInChI=1S/C22H22N2O6S/c1-13-9-14(2)20-17(25)12-22(30-19(20)10-13)5-7-24(8-6-22)31(27,28)15-3-4-16-18(11-15)29-21(26)23-16/h3-4,9-11H,5-8,12H2,1-2H3,(H,23,26)
InChIKeyDIAMVACMLBEIQB-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.93
Rot. Bonds2

About 5,7-dimethyl-1'-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one

5,7-dimethyl-1'-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108782702) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 5,7-dimethyl-1'-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name5,7-dimethyl-1'-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108782702
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name5,7-dimethyl-1'-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCc1cc(C)c2c(c1)OC1(CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC1)CC2=O
InChIInChI=1S/C22H22N2O6S/c1-13-9-14(2)20-17(25)12-22(30-19(20)10-13)5-7-24(8-6-22)31(27,28)15-3-4-16-18(11-15)29-21(26)23-16/h3-4,9-11H,5-8,12H2,1-2H3,(H,23,26)
InChIKeyDIAMVACMLBEIQB-UHFFFAOYSA-N
XLogP2.93
TPSA109.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-1'-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 5,7-dimethyl-1'-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108782702) is 5,7-dimethyl-1'-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 5,7-dimethyl-1'-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 5,7-dimethyl-1'-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one is Cc1cc(C)c2c(c1)OC1(CCN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC1)CC2=O.
What is the InChIKey of 5,7-dimethyl-1'-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is DIAMVACMLBEIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-13-9-14(2)20-17(25)12-22(30-19(20)10-13)5-7-24(8-6-22)31(27,28)15-3-4-16-18(11-15)29-21(26)23-16/h3-4,9-11H,5-8,12H2,1-2H3,(H,23,26).
What are the key properties of 5,7-dimethyl-1'-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
5,7-dimethyl-1'-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 442.49 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-1'-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108782702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).