[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone

C22H27FN4O3S — CID 78773750

IUPAC[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)CC1
InChIInChI=1S/C22H27FN4O3S/c1-24-9-11-26(12-10-24)22(28)18-3-2-4-21(17-18)31(29,30)27-15-13-25(14-16-27)20-7-5-19(23)6-8-20/h2-8,17H,9-16H2,1H3
InChIKeyMVLGIERRNLNRAF-UHFFFAOYSA-N
MW446.55 g/mol
LogP1.72
Rot. Bonds4

About [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone

[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 78773750) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID78773750
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)CC1
InChIInChI=1S/C22H27FN4O3S/c1-24-9-11-26(12-10-24)22(28)18-3-2-4-21(17-18)31(29,30)27-15-13-25(14-16-27)20-7-5-19(23)6-8-20/h2-8,17H,9-16H2,1H3
InChIKeyMVLGIERRNLNRAF-UHFFFAOYSA-N
XLogP1.72
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 55339492
4-[3-(4-methylpiperazin-1-yl)sulfonylbenzoyl]piperazine-1-carbaldehyde
CID 110408530
1-[4-[4-(3-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26886601
ethyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000094
N-ethyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 51156302
(4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 18230397
propyl 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 27000036
1-(4-fluorophenyl)-4-(3-methylsulfonylphenyl)sulfonylpiperazine
CID 2995650
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)benzenesulfonamide
CID 55348385
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(2-methylphenyl)benzamide
CID 42991837
N-(4-fluoro-2-methylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 26239928

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone (CID 78773750) is [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)CC1.
What is the InChIKey of [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MVLGIERRNLNRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-24-9-11-26(12-10-24)22(28)18-3-2-4-21(17-18)31(29,30)27-15-13-25(14-16-27)20-7-5-19(23)6-8-20/h2-8,17H,9-16H2,1H3.
What are the key properties of [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone?
[3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 446.55 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 78773750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).