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

C27H25Cl2FN2O3S — CID 156760371

IUPAC2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone
SMILESC[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(S(=O)CC(=O)c2cccc(F)c2)c(Cl)c1
InChIInChI=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
InChIKeyMUIYKFVECVTOMI-JXLGBODESA-N
MW547.48 g/mol
LogP5.86
Rot. Bonds6

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

2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone (PubChem CID 156760371) has the molecular formula C27H25Cl2FN2O3S and a molecular weight of 547.48 g/mol. Its IUPAC name is 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone
PubChem CID156760371
Molecular FormulaC27H25Cl2FN2O3S
Molecular Weight547.48 g/mol
Exact Mass546.09
IUPAC Name2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone
SMILESC[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(S(=O)CC(=O)c2cccc(F)c2)c(Cl)c1
InChIInChI=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
InChIKeyMUIYKFVECVTOMI-JXLGBODESA-N
XLogP5.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.48
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(3-fluorophenyl)ethanone?
The IUPAC name of 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone (CID 156760371) is 2-[2-chloro-4-[(2S,3S)-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,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone?
The canonical SMILES for 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone is C[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc(S(=O)CC(=O)c2cccc(F)c2)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-(3-fluorophenyl)ethanone?
The InChIKey is MUIYKFVECVTOMI-JXLGBODESA-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,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone?
2-[2-chloro-4-[(2S,3S)-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,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinyl-1-(3-fluorophenyl)ethanone is sourced from PubChem (CID 156760371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).