2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;piperidine

C24H39NO6S2 — CID 70577659

IUPAC2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;piperidine
SMILESC1CCNCC1.CCCC1(C)Oc2ccccc2C(CCS(C)(=O)=O)(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C19H28O6S2.C5H11N/c1-5-10-18(2)17(20)19(11-13-26(3,21)22,12-14-27(4,23)24)15-8-6-7-9-16(15)25-18;1-2-4-6-5-3-1/h6-9H,5,10-14H2,1-4H3;6H,1-5H2
InChIKeyWNENZYYUPIDVQJ-UHFFFAOYSA-N
MW501.71 g/mol
LogP3.07
Rot. Bonds8

About 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;piperidine

2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;piperidine (PubChem CID 70577659) has the molecular formula C24H39NO6S2 and a molecular weight of 501.71 g/mol. Its IUPAC name is 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;piperidine.

Molecular Properties

Compound Name2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;piperidine
PubChem CID70577659
Molecular FormulaC24H39NO6S2
Molecular Weight501.71 g/mol
Exact Mass501.22
IUPAC Name2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;piperidine
SMILESC1CCNCC1.CCCC1(C)Oc2ccccc2C(CCS(C)(=O)=O)(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C19H28O6S2.C5H11N/c1-5-10-18(2)17(20)19(11-13-26(3,21)22,12-14-27(4,23)24)15-8-6-7-9-16(15)25-18;1-2-4-6-5-3-1/h6-9H,5,10-14H2,1-4H3;6H,1-5H2
InChIKeyWNENZYYUPIDVQJ-UHFFFAOYSA-N
XLogP3.07
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.71
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-((1-(9H-xanthene-9-carbonyl)piperidin-4-yl)sulfonyl)-N-methylacetamide
CID 76148639
Tert-butyl 4-[4-[2-(2-butylsulfonyl-4-methoxy-4-oxobutyl)phenoxy]butyl]piperidine-4-carboxylate
CID 56997272
2-[2-(dimethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
CID 70574567
2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one;piperidine
CID 70574974
2-Methyl-3,3-bis(2-methylsulfonylethyl)-2-(3-morpholin-4-ylpropyl)chromen-4-one
CID 70575119
2-Methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;morpholine
CID 70575120
2-Methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one
CID 70575121
2-[2-(diethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
CID 70575487
2-[3-(diethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
CID 70575617
2-[3-(dimethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
CID 70575700
2-[3-(Diethylamino)propyl]-2-methyl-3,3-bis(2-methylsulfonylethyl)chromen-4-one
CID 70575790
2-[3-(Diethylamino)propyl]-2-methyl-4,4-bis(2-methylsulfonylethyl)chromen-3-one
CID 70575791

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;piperidine?
The IUPAC name of 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;piperidine (CID 70577659) is 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;piperidine.
What is the SMILES notation for 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;piperidine?
The canonical SMILES for 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;piperidine is C1CCNCC1.CCCC1(C)Oc2ccccc2C(CCS(C)(=O)=O)(CCS(C)(=O)=O)C1=O.
What is the InChIKey of 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;piperidine?
The InChIKey is WNENZYYUPIDVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6S2.C5H11N/c1-5-10-18(2)17(20)19(11-13-26(3,21)22,12-14-27(4,23)24)15-8-6-7-9-16(15)25-18;1-2-4-6-5-3-1/h6-9H,5,10-14H2,1-4H3;6H,1-5H2.
What are the key properties of 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;piperidine?
2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;piperidine has a molecular weight of 501.71 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;piperidine is sourced from PubChem (CID 70577659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).