(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

C30H38Cl2O4S — CID 170060630

About (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

(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 (PubChem CID 170060630) has the molecular formula C30H38Cl2O4S and a molecular weight of 565.60 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 170060630
• Molecular Formula: C30H38Cl2O4S
• Molecular Weight: 565.60 g/mol
• Exact Mass: 564.19
• IUPAC Name: (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
• SMILES: CC(=O)C[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)C([C@H](CS(=O)(=O)C(C)C)C(C)C)C1=O
• InChI: InChI=1S/C30H38Cl2O4S/c1-18(2)26(17-37(35,36)19(3)4)28-27(21-10-12-23(31)13-11-21)25(22-8-7-9-24(32)14-22)16-30(6,29(28)34)15-20(5)33/h7-14,18-19,25-28H,15-17H2,1-6H3/t25-,26-,27-,28?,30+/m1/s1
• InChIKey: CEGBVDWVVIHDET-YLQRQGFTSA-N
• XLogP: 7.53
• TPSA: 68.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(=O)C[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)C([C@H](CS(=O)(=O)C(C)C)C(C)C)C1=O.

What is the InChIKey of (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?

The InChIKey is CEGBVDWVVIHDET-YLQRQGFTSA-N. The full InChI is InChI=1S/C30H38Cl2O4S/c1-18(2)26(17-37(35,36)19(3)4)28-27(21-10-12-23(31)13-11-21)25(22-8-7-9-24(32)14-22)16-30(6,29(28)34)15-20(5)33/h7-14,18-19,25-28H,15-17H2,1-6H3/t25-,26-,27-,28?,30+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 565.60 g/mol, XLogP of 7.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 170060630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).