2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C26H31Cl2NO5S — CID 89481662

IUPAC2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCCS(=O)(=O)C(CC(C)C1NC(=O)C(C)(CC(=O)O)CC1c1cccc(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C26H31Cl2NO5S/c1-4-35(33,34)22(17-8-10-19(27)11-9-17)12-16(2)24-21(18-6-5-7-20(28)13-18)14-26(3,15-23(30)31)25(32)29-24/h5-11,13,16,21-22,24H,4,12,14-15H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyAZMZYQGAEWYDAT-UHFFFAOYSA-N
MW540.51 g/mol
LogP5.65
Rot. Bonds9

About 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 89481662) has the molecular formula C26H31Cl2NO5S and a molecular weight of 540.51 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
PubChem CID89481662
Molecular FormulaC26H31Cl2NO5S
Molecular Weight540.51 g/mol
Exact Mass539.13
IUPAC Name2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
SMILESCCS(=O)(=O)C(CC(C)C1NC(=O)C(C)(CC(=O)O)CC1c1cccc(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C26H31Cl2NO5S/c1-4-35(33,34)22(17-8-10-19(27)11-9-17)12-16(2)24-21(18-6-5-7-20(28)13-18)14-26(3,15-23(30)31)25(32)29-24/h5-11,13,16,21-22,24H,4,12,14-15H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyAZMZYQGAEWYDAT-UHFFFAOYSA-N
XLogP5.65
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.51
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-propan-2-ylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481508
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-cyclobutylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481833
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481208
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(1S)-1-(4-chlorophenyl)-1-(cyclopropylmethylsulfonyl)pentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481606
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-[ethyl(propan-2-ylsulfonyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481527
2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-(ethylsulfonylamino)-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89480998
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481040
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-cyclopropyl-2-ethylsulfonylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481099
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R,3S)-2-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid;2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S,3S)-2-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 159963819
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R,3S)-2-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573352
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(dicyclopropylmethyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573623
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2R,3S)-2-hydroxypentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118422580

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 89481662) is 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CCS(=O)(=O)C(CC(C)C1NC(=O)C(C)(CC(=O)O)CC1c1cccc(Cl)c1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is AZMZYQGAEWYDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2NO5S/c1-4-35(33,34)22(17-8-10-19(27)11-9-17)12-16(2)24-21(18-6-5-7-20(28)13-18)14-26(3,15-23(30)31)25(32)29-24/h5-11,13,16,21-22,24H,4,12,14-15H2,1-3H3,(H,29,32)(H,30,31).
What are the key properties of 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?
2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 540.51 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 89481662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).