1'-(2-methoxy-5-methylphenyl)sulfonyl-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

C23H27NO5S — CID 108781825

IUPAC1'-(2-methoxy-5-methylphenyl)sulfonyl-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC2(CC1)CC(=O)c1ccc(C)c(C)c1O2
InChIInChI=1S/C23H27NO5S/c1-15-5-8-20(28-4)21(13-15)30(26,27)24-11-9-23(10-12-24)14-19(25)18-7-6-16(2)17(3)22(18)29-23/h5-8,13H,9-12,14H2,1-4H3
InChIKeyJKCCKDJIQOJOGR-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.81
Rot. Bonds3

About 1'-(2-methoxy-5-methylphenyl)sulfonyl-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one

1'-(2-methoxy-5-methylphenyl)sulfonyl-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108781825) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is 1'-(2-methoxy-5-methylphenyl)sulfonyl-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(2-methoxy-5-methylphenyl)sulfonyl-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108781825
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name1'-(2-methoxy-5-methylphenyl)sulfonyl-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCC2(CC1)CC(=O)c1ccc(C)c(C)c1O2
InChIInChI=1S/C23H27NO5S/c1-15-5-8-20(28-4)21(13-15)30(26,27)24-11-9-23(10-12-24)14-19(25)18-7-6-16(2)17(3)22(18)29-23/h5-8,13H,9-12,14H2,1-4H3
InChIKeyJKCCKDJIQOJOGR-UHFFFAOYSA-N
XLogP3.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-1'-(2-methoxy-5-methylphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108781901
1'-[2-(3,4-dimethoxyphenyl)acetyl]-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734815
1'-(3-bromo-4-methoxyphenyl)sulfonyl-7-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759048
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
8-(2,5-dimethylphenyl)sulfonyl-2-(2-methoxy-5-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 5171173
1-(2-methoxy-5-methylphenyl)sulfonyl-4-methylpiperazine
CID 746471
9-(2-methoxy-5-methylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 90510529
1'-(2-chloroacetyl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734821
1-(2,3-dimethylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 1260959
7-methyl-1'-thiophen-2-ylsulfonylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100758998
4-(2-methoxy-5-methylphenyl)sulfonylpiperazine-2,6-dione
CID 66085376
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 121053052

Frequently Asked Questions

What is the IUPAC name of 1'-(2-methoxy-5-methylphenyl)sulfonyl-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(2-methoxy-5-methylphenyl)sulfonyl-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108781825) is 1'-(2-methoxy-5-methylphenyl)sulfonyl-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(2-methoxy-5-methylphenyl)sulfonyl-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(2-methoxy-5-methylphenyl)sulfonyl-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc(C)cc1S(=O)(=O)N1CCC2(CC1)CC(=O)c1ccc(C)c(C)c1O2.
What is the InChIKey of 1'-(2-methoxy-5-methylphenyl)sulfonyl-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is JKCCKDJIQOJOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-15-5-8-20(28-4)21(13-15)30(26,27)24-11-9-23(10-12-24)14-19(25)18-7-6-16(2)17(3)22(18)29-23/h5-8,13H,9-12,14H2,1-4H3.
What are the key properties of 1'-(2-methoxy-5-methylphenyl)sulfonyl-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(2-methoxy-5-methylphenyl)sulfonyl-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 429.54 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-methoxy-5-methylphenyl)sulfonyl-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108781825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).