6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one

C20H19BrClNO5S — CID 100760439

IUPAC6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(Br)ccc2O3)cc1Cl
InChIInChI=1S/C20H19BrClNO5S/c1-27-19-5-3-14(11-16(19)22)29(25,26)23-8-6-20(7-9-23)12-17(24)15-10-13(21)2-4-18(15)28-20/h2-5,10-11H,6-9,12H2,1H3
InChIKeyWGSKZFDIDTXAGK-UHFFFAOYSA-N
MW500.80 g/mol
LogP4.30
Rot. Bonds3

About 6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one

6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 100760439) has the molecular formula C20H19BrClNO5S and a molecular weight of 500.80 g/mol. Its IUPAC name is 6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID100760439
Molecular FormulaC20H19BrClNO5S
Molecular Weight500.80 g/mol
Exact Mass498.99
IUPAC Name6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(Br)ccc2O3)cc1Cl
InChIInChI=1S/C20H19BrClNO5S/c1-27-19-5-3-14(11-16(19)22)29(25,26)23-8-6-20(7-9-23)12-17(24)15-10-13(21)2-4-18(15)28-20/h2-5,10-11H,6-9,12H2,1H3
InChIKeyWGSKZFDIDTXAGK-UHFFFAOYSA-N
XLogP4.30
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.80
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759048
6-chloro-1'-(2-methoxy-5-methylphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108781901
6-chloro-1'-(4-ethoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108781880
6-(3-chloro-4-methoxyphenyl)sulfonyl-2,2-difluoro-6-azaspiro[2.5]octane
CID 126851681
6-tert-butyl-1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759470
(2S)-1'-(3-chloro-4-fluorophenyl)sulfonylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 97355035
1'-(4-methylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260663
1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759644
4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721471
6-bromo-1'-methoxyspiro[3H-chromene-2,6'-5,7,8,9-tetrahydrobenzo[7]annulene]-4-one
CID 58424216
1-(3-chloro-4-methoxyphenyl)sulfonyl-3-methylpiperidin-3-ol
CID 115872336
1-(5-bromo-2-methoxyphenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922390

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 100760439) is 6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(Br)ccc2O3)cc1Cl.
What is the InChIKey of 6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is WGSKZFDIDTXAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClNO5S/c1-27-19-5-3-14(11-16(19)22)29(25,26)23-8-6-20(7-9-23)12-17(24)15-10-13(21)2-4-18(15)28-20/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one?
6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 500.80 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 100760439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).