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

C27H26Cl2N2O3S — CID 156760416

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

2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-phenylethanone (PubChem CID 156760416) has the molecular formula C27H26Cl2N2O3S and a molecular weight of 529.49 g/mol. Its IUPAC name is 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-phenylethanone.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-phenylethanone
• PubChem CID: 156760416
• Molecular Formula: C27H26Cl2N2O3S
• Molecular Weight: 529.49 g/mol
• Exact Mass: 528.10
• IUPAC Name: 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-phenylethanone
• SMILES: C[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(S(=O)CC(=O)c2ccccc2)c(Cl)c1
• InChI: InChI=1S/C27H26Cl2N2O3S/c1-18-19(2)31(14-13-30(18)23-10-6-9-22(28)16-23)27(33)21-11-12-26(24(29)15-21)35(34)17-25(32)20-7-4-3-5-8-20/h3-12,15-16,18-19H,13-14,17H2,1-2H3/t18-,19-,35?/m0/s1
• InChIKey: CGSLNWUHNJONFX-QWSYISIVSA-N
• XLogP: 5.72
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-phenylethanone (CID 156760416) is 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-phenylethanone.

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

The canonical SMILES for 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-phenylethanone is C[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(S(=O)CC(=O)c2ccccc2)c(Cl)c1.

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

The InChIKey is CGSLNWUHNJONFX-QWSYISIVSA-N. The full InChI is InChI=1S/C27H26Cl2N2O3S/c1-18-19(2)31(14-13-30(18)23-10-6-9-22(28)16-23)27(33)21-11-12-26(24(29)15-21)35(34)17-25(32)20-7-4-3-5-8-20/h3-12,15-16,18-19H,13-14,17H2,1-2H3/t18-,19-,35?/m0/s1.

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

2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-phenylethanone has a molecular weight of 529.49 g/mol, XLogP of 5.72, 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,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-phenylethanone is sourced from PubChem (CID 156760416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).