1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one

C21H22BrNO5S — CID 100759048

IUPAC1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccc(C)cc2O3)cc1Br
InChIInChI=1S/C21H22BrNO5S/c1-14-3-5-16-18(24)13-21(28-20(16)11-14)7-9-23(10-8-21)29(25,26)15-4-6-19(27-2)17(22)12-15/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyMAGZFLQUBMJLQP-UHFFFAOYSA-N
MW480.38 g/mol
LogP3.95
Rot. Bonds3

About 1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 100759048) has the molecular formula C21H22BrNO5S and a molecular weight of 480.38 g/mol. Its IUPAC name is 1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID100759048
Molecular FormulaC21H22BrNO5S
Molecular Weight480.38 g/mol
Exact Mass479.04
IUPAC Name1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccc(C)cc2O3)cc1Br
InChIInChI=1S/C21H22BrNO5S/c1-14-3-5-16-18(24)13-21(28-20(16)11-14)7-9-23(10-8-21)29(25,26)15-4-6-19(27-2)17(22)12-15/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyMAGZFLQUBMJLQP-UHFFFAOYSA-N
XLogP3.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-1'-(3-chloro-4-methoxyphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760439
6-chloro-1'-(2-methoxy-5-methylphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108781901
7-methyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100758998
1'-(4-methylphenyl)sulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260663
1'-(2-methoxy-5-methylphenyl)sulfonyl-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108781825
1'-benzylsulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759022
1'-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759644
1'-ethylsulfonyl-7-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759723
1-(3-bromo-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871388
1'-[4-(3-methylphenoxy)phenyl]sulfonylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90586336
1-(3-bromo-4-methoxyphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 23961657
1-(3-bromo-4-methoxyphenyl)sulfonylpiperidin-4-ol
CID 43502818

Frequently Asked Questions

What is the IUPAC name of 1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 100759048) is 1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccc(C)cc2O3)cc1Br.
What is the InChIKey of 1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is MAGZFLQUBMJLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO5S/c1-14-3-5-16-18(24)13-21(28-20(16)11-14)7-9-23(10-8-21)29(25,26)15-4-6-19(27-2)17(22)12-15/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 480.38 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 100759048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).