1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

C14H18N2O4S — CID 20954795

IUPAC1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCCS(=O)(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2
InChIInChI=1S/C14H18N2O4S/c1-2-21(18,19)16-9-7-14(8-10-16)15-13(17)11-5-3-4-6-12(11)20-14/h3-6H,2,7-10H2,1H3,(H,15,17)
InChIKeyHLURPVGUHUIUJJ-UHFFFAOYSA-N
MW310.37 g/mol
LogP0.95
Rot. Bonds2

About 1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 20954795) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID20954795
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESCCS(=O)(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2
InChIInChI=1S/C14H18N2O4S/c1-2-21(18,19)16-9-7-14(8-10-16)15-13(17)11-5-3-4-6-12(11)20-14/h3-6H,2,7-10H2,1H3,(H,15,17)
InChIKeyHLURPVGUHUIUJJ-UHFFFAOYSA-N
XLogP0.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 92587685
N-[4-(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-yl)sulfonylphenyl]propanamide
CID 20954810
1'-ethylspiro[3H-1,3-benzoxazine-2,4'-piperidin-1-ium]-4-one
CID 6925492
spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 652743
1'-(2-methylpropanoyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 53016592
(2R)-1'-benzylspiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 95792941
1'-(pyridin-2-ylmethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 16669352
4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 599923
1'-[[4-(dimethylamino)phenyl]methyl]spiro[3H-1,3-benzoxazine-2,3'-pyrrolidine]-4-one
CID 134798812
1'-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 51494577
methyl (2R)-2-[(4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-1'-carbonyl)amino]propanoate
CID 92710344
1'-(quinolin-8-ylmethyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 126470315

Frequently Asked Questions

What is the IUPAC name of 1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 20954795) is 1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is CCS(=O)(=O)N1CCC2(CC1)NC(=O)c1ccccc1O2.
What is the InChIKey of 1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is HLURPVGUHUIUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-2-21(18,19)16-9-7-14(8-10-16)15-13(17)11-5-3-4-6-12(11)20-14/h3-6H,2,7-10H2,1H3,(H,15,17).
What are the key properties of 1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 310.37 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethylsulfonylspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 20954795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).