2-(4,5-dimethoxy-2-piperidin-1-ylsulfonylphenyl)-3,5,6,7,8-pentamethoxychromen-4-one

C27H33NO11S — CID 141103631

IUPAC2-(4,5-dimethoxy-2-piperidin-1-ylsulfonylphenyl)-3,5,6,7,8-pentamethoxychromen-4-one
SMILESCOc1cc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)c(S(=O)(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C27H33NO11S/c1-32-16-13-15(18(14-17(16)33-2)40(30,31)28-11-9-8-10-12-28)21-24(35-4)20(29)19-22(34-3)25(36-5)27(38-7)26(37-6)23(19)39-21/h13-14H,8-12H2,1-7H3
InChIKeyJONJMSAIIXGPFP-UHFFFAOYSA-N
MW579.62 g/mol
LogP3.69
Rot. Bonds10

About 2-(4,5-dimethoxy-2-piperidin-1-ylsulfonylphenyl)-3,5,6,7,8-pentamethoxychromen-4-one

2-(4,5-dimethoxy-2-piperidin-1-ylsulfonylphenyl)-3,5,6,7,8-pentamethoxychromen-4-one (PubChem CID 141103631) has the molecular formula C27H33NO11S and a molecular weight of 579.62 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-piperidin-1-ylsulfonylphenyl)-3,5,6,7,8-pentamethoxychromen-4-one.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-piperidin-1-ylsulfonylphenyl)-3,5,6,7,8-pentamethoxychromen-4-one
PubChem CID141103631
Molecular FormulaC27H33NO11S
Molecular Weight579.62 g/mol
Exact Mass579.18
IUPAC Name2-(4,5-dimethoxy-2-piperidin-1-ylsulfonylphenyl)-3,5,6,7,8-pentamethoxychromen-4-one
SMILESCOc1cc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)c(S(=O)(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C27H33NO11S/c1-32-16-13-15(18(14-17(16)33-2)40(30,31)28-11-9-8-10-12-28)21-24(35-4)20(29)19-22(34-3)25(36-5)27(38-7)26(37-6)23(19)39-21/h13-14H,8-12H2,1-7H3
InChIKeyJONJMSAIIXGPFP-UHFFFAOYSA-N
XLogP3.69
TPSA132.20 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

4,5-dimethoxy-2-(3,5,6,7,8-pentamethoxy-4-oxochromen-2-yl)benzenesulfonamide
CID 141103630
4,5-dimethoxy-N-methyl-2-(3,5,6,7,8-pentamethoxy-4-oxochromen-2-yl)benzenesulfonamide
CID 141103629
5,6,7,8-tetramethoxy-2-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)chromen-4-one
CID 141103639
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
1,4-bis[(2-fluoro-4,5-dimethoxyphenyl)sulfonyl]-1,4-diazepane
CID 5305602
1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464
1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane
CID 6472720
1-(2-methoxy-3,5-dimethylphenyl)sulfonylazepane
CID 110758344
1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidine
CID 110757932
1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
CID 849991
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
2-(3,4-dimethoxyphenyl)-5-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
CID 53098024

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-piperidin-1-ylsulfonylphenyl)-3,5,6,7,8-pentamethoxychromen-4-one?
The IUPAC name of 2-(4,5-dimethoxy-2-piperidin-1-ylsulfonylphenyl)-3,5,6,7,8-pentamethoxychromen-4-one (CID 141103631) is 2-(4,5-dimethoxy-2-piperidin-1-ylsulfonylphenyl)-3,5,6,7,8-pentamethoxychromen-4-one.
What is the SMILES notation for 2-(4,5-dimethoxy-2-piperidin-1-ylsulfonylphenyl)-3,5,6,7,8-pentamethoxychromen-4-one?
The canonical SMILES for 2-(4,5-dimethoxy-2-piperidin-1-ylsulfonylphenyl)-3,5,6,7,8-pentamethoxychromen-4-one is COc1cc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)c(S(=O)(=O)N2CCCCC2)cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-piperidin-1-ylsulfonylphenyl)-3,5,6,7,8-pentamethoxychromen-4-one?
The InChIKey is JONJMSAIIXGPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO11S/c1-32-16-13-15(18(14-17(16)33-2)40(30,31)28-11-9-8-10-12-28)21-24(35-4)20(29)19-22(34-3)25(36-5)27(38-7)26(37-6)23(19)39-21/h13-14H,8-12H2,1-7H3.
What are the key properties of 2-(4,5-dimethoxy-2-piperidin-1-ylsulfonylphenyl)-3,5,6,7,8-pentamethoxychromen-4-one?
2-(4,5-dimethoxy-2-piperidin-1-ylsulfonylphenyl)-3,5,6,7,8-pentamethoxychromen-4-one has a molecular weight of 579.62 g/mol, XLogP of 3.69, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-piperidin-1-ylsulfonylphenyl)-3,5,6,7,8-pentamethoxychromen-4-one is sourced from PubChem (CID 141103631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).