1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine

C17H20FN3O2S — CID 110709179

IUPAC1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C17H20FN3O2S/c1-14-12-16(18)2-3-17(14)24(22,23)21-10-8-20(9-11-21)13-15-4-6-19-7-5-15/h2-7,12H,8-11,13H2,1H3
InChIKeyHIXGVIKEBGILPY-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.04
Rot. Bonds4

About 1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine

1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine (PubChem CID 110709179) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
PubChem CID110709179
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C17H20FN3O2S/c1-14-12-16(18)2-3-17(14)24(22,23)21-10-8-20(9-11-21)13-15-4-6-19-7-5-15/h2-7,12H,8-11,13H2,1H3
InChIKeyHIXGVIKEBGILPY-UHFFFAOYSA-N
XLogP2.04
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-difluorophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 17461113
1-(4-fluoro-2-pyridin-4-ylphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 118676065
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072902
1-benzyl-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 19682650
N-[4-methyl-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 39795157
2-[[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 110395949
1-[(4-tert-butylphenyl)methyl]-4-(2-chloro-4-fluorophenyl)sulfonylpiperazine
CID 3766519
1-(5-fluoro-2-methylphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 3754471
1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 30668162
1-(4-fluoro-2-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 110738659
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 46633054

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine (CID 110709179) is 1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine is Cc1cc(F)ccc1S(=O)(=O)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine?
The InChIKey is HIXGVIKEBGILPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-14-12-16(18)2-3-17(14)24(22,23)21-10-8-20(9-11-21)13-15-4-6-19-7-5-15/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine?
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine has a molecular weight of 349.43 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine is sourced from PubChem (CID 110709179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).