2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone

C27H25Cl2FN2O3S — CID 156846454

About 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone

2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone (PubChem CID 156846454) has the molecular formula C27H25Cl2FN2O3S and a molecular weight of 547.48 g/mol. Its IUPAC name is 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone
• PubChem CID: 156846454
• Molecular Formula: C27H25Cl2FN2O3S
• Molecular Weight: 547.48 g/mol
• Exact Mass: 546.09
• IUPAC Name: 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone
• SMILES: CC1[C@H](C)N(C(=O)c2ccc(S(=O)CC(=O)c3cccc(F)c3)c(Cl)c2)CCN1c1cccc(Cl)c1
• InChI: InChI=1S/C27H25Cl2FN2O3S/c1-17-18(2)32(12-11-31(17)23-8-4-6-21(28)15-23)27(34)20-9-10-26(24(29)14-20)36(35)16-25(33)19-5-3-7-22(30)13-19/h3-10,13-15,17-18H,11-12,16H2,1-2H3/t17?,18-,36?/m0/s1
• InChIKey: MUIYKFVECVTOMI-FRUCZJDCSA-N
• XLogP: 5.86
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.48
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone?

The IUPAC name of 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone (CID 156846454) is 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone.

What is the SMILES notation for 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone?

The canonical SMILES for 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone is CC1[C@H](C)N(C(=O)c2ccc(S(=O)CC(=O)c3cccc(F)c3)c(Cl)c2)CCN1c1cccc(Cl)c1.

What is the InChIKey of 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone?

The InChIKey is MUIYKFVECVTOMI-FRUCZJDCSA-N. The full InChI is InChI=1S/C27H25Cl2FN2O3S/c1-17-18(2)32(12-11-31(17)23-8-4-6-21(28)15-23)27(34)20-9-10-26(24(29)14-20)36(35)16-25(33)19-5-3-7-22(30)13-19/h3-10,13-15,17-18H,11-12,16H2,1-2H3/t17?,18-,36?/m0/s1.

What are the key properties of 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone?

2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone has a molecular weight of 547.48 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(2S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone is sourced from PubChem (CID 156846454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).