2-[(4-fluorophenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide

C22H28FN3O2S — CID 51360637

IUPAC2-[(4-fluorophenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1cccc(CN2CCN(C3CN(Cc4ccc(F)cc4)S(=O)(=O)C3)CC2)c1
InChIInChI=1S/C22H28FN3O2S/c1-18-3-2-4-20(13-18)14-24-9-11-25(12-10-24)22-16-26(29(27,28)17-22)15-19-5-7-21(23)8-6-19/h2-8,13,22H,9-12,14-17H2,1H3
InChIKeyAUZZPJHWWUXHQN-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.47
Rot. Bonds5

About 2-[(4-fluorophenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide

2-[(4-fluorophenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 51360637) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
PubChem CID51360637
Molecular FormulaC22H28FN3O2S
Molecular Weight417.55 g/mol
Exact Mass417.19
IUPAC Name2-[(4-fluorophenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide
SMILESCc1cccc(CN2CCN(C3CN(Cc4ccc(F)cc4)S(=O)(=O)C3)CC2)c1
InChIInChI=1S/C22H28FN3O2S/c1-18-3-2-4-20(13-18)14-24-9-11-25(12-10-24)22-16-26(29(27,28)17-22)15-19-5-7-21(23)8-6-19/h2-8,13,22H,9-12,14-17H2,1H3
InChIKeyAUZZPJHWWUXHQN-UHFFFAOYSA-N
XLogP2.47
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-Fluorobenzyl)-4-[(4-methylphenyl)sulfonyl]piperazine
CID 764400
(E)-1-benzyl-4-(styrylsulfonyl)piperazine
CID 882298
1-(Benzenesulfonyl)-4-methyl-2-phenylpiperazine
CID 16317268
1-Benzyl-4-(benzylsulfonyl)piperazine
CID 669283
1-Benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine
CID 2324329
1-[(3-Methylphenyl)methyl]-4-[(phenylmethyl)sulfonyl]piperazine
CID 8163021
1-Benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine
CID 9443040
1-Benzyl-4-[(3-methylbenzyl)sulfonyl]piperazine
CID 17741443
N-Ethyl-N-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-methanesulfonamide
CID 44404543
N-Biphenyl-2-ylmethyl-N-((S)-1-methyl-pyrrolidin-3-yl)-methanesulfonamide
CID 44578269
Ethanesulfonic acid biphenyl-2-ylmethyl-((S)-1-methyl-pyrrolidin-3-yl)-amide
CID 44578270
2-Benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51359867

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide (CID 51360637) is 2-[(4-fluorophenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is Cc1cccc(CN2CCN(C3CN(Cc4ccc(F)cc4)S(=O)(=O)C3)CC2)c1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is AUZZPJHWWUXHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c1-18-3-2-4-20(13-18)14-24-9-11-25(12-10-24)22-16-26(29(27,28)17-22)15-19-5-7-21(23)8-6-19/h2-8,13,22H,9-12,14-17H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide?
2-[(4-fluorophenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 417.55 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 51360637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).