3-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one

C26H33Cl2NO3S — CID 154466012

IUPAC3-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one
SMILESCC(C)[C@@H](CS(=O)(=O)C(C)C)N1C(=O)C(C)(c2cccc(Cl)c2)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C26H33Cl2NO3S/c1-17(2)24(16-33(31,32)18(3)4)29-23(19-9-11-21(27)12-10-19)13-14-26(5,25(29)30)20-7-6-8-22(28)15-20/h6-12,15,17-18,23-24H,13-14,16H2,1-5H3/t23?,24-,26?/m1/s1
InChIKeyWWDSVVXHJUISRP-MYIFBMMKSA-N
MW510.53 g/mol
LogP6.46
Rot. Bonds7

About 3-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one

3-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one (PubChem CID 154466012) has the molecular formula C26H33Cl2NO3S and a molecular weight of 510.53 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one
PubChem CID154466012
Molecular FormulaC26H33Cl2NO3S
Molecular Weight510.53 g/mol
Exact Mass509.16
IUPAC Name3-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one
SMILESCC(C)[C@@H](CS(=O)(=O)C(C)C)N1C(=O)C(C)(c2cccc(Cl)c2)CCC1c1ccc(Cl)cc1
InChIInChI=1S/C26H33Cl2NO3S/c1-17(2)24(16-33(31,32)18(3)4)29-23(19-9-11-21(27)12-10-19)13-14-26(5,25(29)30)20-7-6-8-22(28)15-20/h6-12,15,17-18,23-24H,13-14,16H2,1-5H3/t23?,24-,26?/m1/s1
InChIKeyWWDSVVXHJUISRP-MYIFBMMKSA-N
XLogP6.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.53
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-6-(4-chlorophenyl)-3-methyl-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one
CID 145382016
6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one
CID 154082265
chlorobenzene;6-(4-chlorophenyl)-3-(3-methyl-2-oxobutyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)piperidin-2-one;ethane
CID 145381931
2-[3-amino-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
CID 123991011
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]-N-(cyclopropylsulfonimidoyl)acetamide
CID 162424026
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-ethylsulfonyl-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573546
2-[(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
CID 129154002
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-[(2S)-1-propan-2-ylsulfonylbutan-2-yl]piperidin-3-yl]acetic acid
CID 67999069
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-(1-propan-2-ylsulfonylbutan-2-yl)piperidin-3-yl]acetic acid
CID 67999079
(2R,4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-6-[(2R)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-(2-oxopropyl)cyclohexan-1-one
CID 170060630
tert-butyl N-[3-[3-[[4-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetyl]amino]benzoyl]amino]propoxy]propyl]carbamate
CID 156861051
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3R)-2,6-dimethylheptan-3-yl]-3-ethyl-3-methylpiperidin-2-one
CID 122595408

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one?
The IUPAC name of 3-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one (CID 154466012) is 3-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one.
What is the SMILES notation for 3-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one?
The canonical SMILES for 3-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one is CC(C)[C@@H](CS(=O)(=O)C(C)C)N1C(=O)C(C)(c2cccc(Cl)c2)CCC1c1ccc(Cl)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one?
The InChIKey is WWDSVVXHJUISRP-MYIFBMMKSA-N. The full InChI is InChI=1S/C26H33Cl2NO3S/c1-17(2)24(16-33(31,32)18(3)4)29-23(19-9-11-21(27)12-10-19)13-14-26(5,25(29)30)20-7-6-8-22(28)15-20/h6-12,15,17-18,23-24H,13-14,16H2,1-5H3/t23?,24-,26?/m1/s1.
What are the key properties of 3-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one?
3-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one has a molecular weight of 510.53 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]piperidin-2-one is sourced from PubChem (CID 154466012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).