chlorobenzene;6-(4-chlorophenyl)-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one;ethane

C32H47Cl2NO4S — CID 145381931

IUPACchlorobenzene;6-(4-chlorophenyl)-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one;ethane
SMILESCC.CC(C)C(=O)CC1CCC(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)C)C(C)C)C1=O.Clc1ccccc1
InChIInChI=1S/C24H36ClNO4S.C6H5Cl.C2H6/c1-15(2)22(14-31(29,30)17(5)6)26-21(18-7-10-20(25)11-8-18)12-9-19(24(26)28)13-23(27)16(3)4;7-6-4-2-1-3-5-6;1-2/h7-8,10-11,15-17,19,21-22H,9,12-14H2,1-6H3;1-5H;1-2H3
InChIKeyNKCXUCUDZKRCIZ-UHFFFAOYSA-N
MW612.70 g/mol
LogP8.45
Rot. Bonds9

About chlorobenzene;6-(4-chlorophenyl)-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one;ethane

chlorobenzene;6-(4-chlorophenyl)-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one;ethane (PubChem CID 145381931) has the molecular formula C32H47Cl2NO4S and a molecular weight of 612.70 g/mol. Its IUPAC name is chlorobenzene;6-(4-chlorophenyl)-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one;ethane.

Molecular Properties

Compound Namechlorobenzene;6-(4-chlorophenyl)-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one;ethane
PubChem CID145381931
Molecular FormulaC32H47Cl2NO4S
Molecular Weight612.70 g/mol
Exact Mass611.26
IUPAC Namechlorobenzene;6-(4-chlorophenyl)-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one;ethane
SMILESCC.CC(C)C(=O)CC1CCC(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)C)C(C)C)C1=O.Clc1ccccc1
InChIInChI=1S/C24H36ClNO4S.C6H5Cl.C2H6/c1-15(2)22(14-31(29,30)17(5)6)26-21(18-7-10-20(25)11-8-18)12-9-19(24(26)28)13-23(27)16(3)4;7-6-4-2-1-3-5-6;1-2/h7-8,10-11,15-17,19,21-22H,9,12-14H2,1-6H3;1-5H;1-2H3
InChIKeyNKCXUCUDZKRCIZ-UHFFFAOYSA-N
XLogP8.45
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;6-(4-chlorophenyl)-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one;ethane?
The IUPAC name of chlorobenzene;6-(4-chlorophenyl)-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one;ethane (CID 145381931) is chlorobenzene;6-(4-chlorophenyl)-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one;ethane.
What is the SMILES notation for chlorobenzene;6-(4-chlorophenyl)-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one;ethane?
The canonical SMILES for chlorobenzene;6-(4-chlorophenyl)-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one;ethane is CC.CC(C)C(=O)CC1CCC(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)C)C(C)C)C1=O.Clc1ccccc1.
What is the InChIKey of chlorobenzene;6-(4-chlorophenyl)-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one;ethane?
The InChIKey is NKCXUCUDZKRCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClNO4S.C6H5Cl.C2H6/c1-15(2)22(14-31(29,30)17(5)6)26-21(18-7-10-20(25)11-8-18)12-9-19(24(26)28)13-23(27)16(3)4;7-6-4-2-1-3-5-6;1-2/h7-8,10-11,15-17,19,21-22H,9,12-14H2,1-6H3;1-5H;1-2H3.
What are the key properties of chlorobenzene;6-(4-chlorophenyl)-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one;ethane?
chlorobenzene;6-(4-chlorophenyl)-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one;ethane has a molecular weight of 612.70 g/mol, XLogP of 8.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;6-(4-chlorophenyl)-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one;ethane is sourced from PubChem (CID 145381931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).