3-(3-bromophenyl)-4-[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperazin-2-one

C27H25BrClFN4O4S — CID 166346424

IUPAC3-(3-bromophenyl)-4-[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperazin-2-one
SMILESO=C1NCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C1c1cccc(Br)c1
InChIInChI=1S/C27H25BrClFN4O4S/c28-20-3-1-2-18(16-20)25-26(35)31-10-11-34(25)27(36)19-4-9-23(29)24(17-19)39(37,38)33-14-12-32(13-15-33)22-7-5-21(30)6-8-22/h1-9,16-17,25H,10-15H2,(H,31,35)
InChIKeyYLSCATSTWNMUBW-UHFFFAOYSA-N
MW635.94 g/mol
LogP4.07
Rot. Bonds5

About 3-(3-bromophenyl)-4-[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperazin-2-one

3-(3-bromophenyl)-4-[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperazin-2-one (PubChem CID 166346424) has the molecular formula C27H25BrClFN4O4S and a molecular weight of 635.94 g/mol. Its IUPAC name is 3-(3-bromophenyl)-4-[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperazin-2-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-4-[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperazin-2-one
PubChem CID166346424
Molecular FormulaC27H25BrClFN4O4S
Molecular Weight635.94 g/mol
Exact Mass634.05
IUPAC Name3-(3-bromophenyl)-4-[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperazin-2-one
SMILESO=C1NCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C1c1cccc(Br)c1
InChIInChI=1S/C27H25BrClFN4O4S/c28-20-3-1-2-18(16-20)25-26(35)31-10-11-34(25)27(36)19-4-9-23(29)24(17-19)39(37,38)33-14-12-32(13-15-33)22-7-5-21(30)6-8-22/h1-9,16-17,25H,10-15H2,(H,31,35)
InChIKeyYLSCATSTWNMUBW-UHFFFAOYSA-N
XLogP4.07
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.94
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 3262769
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride
CID 53350574
4-(3-bromobenzoyl)-3-(4-chlorophenyl)piperazin-2-one
CID 110644743
3-(3-chlorophenyl)-4-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-2-one
CID 110656832
4-(4-bromobenzoyl)-3-(4-fluorophenyl)piperazin-2-one
CID 110428493
propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 43004486
N-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
CID 166347596
3-(4-fluorophenyl)-4-(4-pyrrol-1-ylbenzoyl)piperazin-2-one
CID 110425971
4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-propylbenzamide
CID 27256223
propyl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000034
N-[3-[2-(4-fluorophenyl)-3-oxopiperazine-1-carbonyl]phenyl]acetamide
CID 110669936
2-chloro-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9081742

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-4-[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperazin-2-one?
The IUPAC name of 3-(3-bromophenyl)-4-[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperazin-2-one (CID 166346424) is 3-(3-bromophenyl)-4-[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperazin-2-one.
What is the SMILES notation for 3-(3-bromophenyl)-4-[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperazin-2-one?
The canonical SMILES for 3-(3-bromophenyl)-4-[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperazin-2-one is O=C1NCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C1c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-4-[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperazin-2-one?
The InChIKey is YLSCATSTWNMUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClFN4O4S/c28-20-3-1-2-18(16-20)25-26(35)31-10-11-34(25)27(36)19-4-9-23(29)24(17-19)39(37,38)33-14-12-32(13-15-33)22-7-5-21(30)6-8-22/h1-9,16-17,25H,10-15H2,(H,31,35).
What are the key properties of 3-(3-bromophenyl)-4-[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperazin-2-one?
3-(3-bromophenyl)-4-[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperazin-2-one has a molecular weight of 635.94 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-4-[4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoyl]piperazin-2-one is sourced from PubChem (CID 166346424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).