3-[4-[(4-fluorophenyl)methylsulfonyl]-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine

C18H30FN3O2S — CID 110290566

IUPAC3-[4-[(4-fluorophenyl)methylsulfonyl]-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine
SMILESCC1CN(S(=O)(=O)Cc2ccc(F)cc2)CC(C)N1CCCN(C)C
InChIInChI=1S/C18H30FN3O2S/c1-15-12-21(13-16(2)22(15)11-5-10-20(3)4)25(23,24)14-17-6-8-18(19)9-7-17/h6-9,15-16H,5,10-14H2,1-4H3
InChIKeyJRJQKVWBISNREY-UHFFFAOYSA-N
MW371.52 g/mol
LogP2.00
Rot. Bonds7

About 3-[4-[(4-fluorophenyl)methylsulfonyl]-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine

3-[4-[(4-fluorophenyl)methylsulfonyl]-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 110290566) has the molecular formula C18H30FN3O2S and a molecular weight of 371.52 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methylsulfonyl]-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methylsulfonyl]-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID110290566
Molecular FormulaC18H30FN3O2S
Molecular Weight371.52 g/mol
Exact Mass371.20
IUPAC Name3-[4-[(4-fluorophenyl)methylsulfonyl]-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine
SMILESCC1CN(S(=O)(=O)Cc2ccc(F)cc2)CC(C)N1CCCN(C)C
InChIInChI=1S/C18H30FN3O2S/c1-15-12-21(13-16(2)22(15)11-5-10-20(3)4)25(23,24)14-17-6-8-18(19)9-7-17/h6-9,15-16H,5,10-14H2,1-4H3
InChIKeyJRJQKVWBISNREY-UHFFFAOYSA-N
XLogP2.00
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 750930
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CID 645383
1-(4-Methyl-cyclohexyl)-4-phenylmethanesulfonyl-piperazine
CID 1151775
1-Ethylsulfonyl-4-(4-phenylbutan-2-yl)piperazine
CID 2902684
1-Benzylsulfonyl-4-[(3-fluorophenyl)methyl]piperazine
CID 9443040
N-Ethyl-N-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-methanesulfonamide
CID 44404543
2-Benzyl-4-(4-hexylpiperazin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51359867
4-[4-(Cyclopropylmethyl)piperazin-1-yl]-2-[(4-fluorophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 51360643
1-(4-((3-fluorobenzyl)sulfonyl)-1,4-thiazepan-3-yl)-N,N-dimethylmethanamine
CID 71801766
1-(4-Methylphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 787171
1-(Benzylsulfonyl)-4-(butan-2-yl)piperazine
CID 3145554
N'-[2-[(4-fluorophenyl)methylsulfonyl]ethyl]-N,N,N'-trimethylethane-1,2-diamine
CID 73053535

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methylsulfonyl]-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-[(4-fluorophenyl)methylsulfonyl]-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine (CID 110290566) is 3-[4-[(4-fluorophenyl)methylsulfonyl]-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methylsulfonyl]-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methylsulfonyl]-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine is CC1CN(S(=O)(=O)Cc2ccc(F)cc2)CC(C)N1CCCN(C)C.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methylsulfonyl]-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is JRJQKVWBISNREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN3O2S/c1-15-12-21(13-16(2)22(15)11-5-10-20(3)4)25(23,24)14-17-6-8-18(19)9-7-17/h6-9,15-16H,5,10-14H2,1-4H3.
What are the key properties of 3-[4-[(4-fluorophenyl)methylsulfonyl]-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine?
3-[4-[(4-fluorophenyl)methylsulfonyl]-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 371.52 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)methylsulfonyl]-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 110290566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).