1-(4-chlorobutylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine

C14H22ClN3O2S — CID 116815226

IUPAC1-(4-chlorobutylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine
SMILESO=S(=O)(CCCCCl)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C14H22ClN3O2S/c15-5-1-2-12-21(19,20)18-10-8-17(9-11-18)13-14-3-6-16-7-4-14/h3-4,6-7H,1-2,5,8-13H2
InChIKeyYKKGYOANEONOKX-UHFFFAOYSA-N
MW331.87 g/mol
LogP1.55
Rot. Bonds7

About 1-(4-chlorobutylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine

1-(4-chlorobutylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine (PubChem CID 116815226) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 1-(4-chlorobutylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(4-chlorobutylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine
PubChem CID116815226
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name1-(4-chlorobutylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine
SMILESO=S(=O)(CCCCCl)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C14H22ClN3O2S/c15-5-1-2-12-21(19,20)18-10-8-17(9-11-18)13-14-3-6-16-7-4-14/h3-4,6-7H,1-2,5,8-13H2
InChIKeyYKKGYOANEONOKX-UHFFFAOYSA-N
XLogP1.55
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid
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1-(3-chloro-2-methylpropyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 79556528
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
1-benzyl-4-(3-phenylpropylsulfonyl)piperazine
CID 113073931
1-butylsulfonyl-4-(pyridin-3-ylmethyl)piperazine
CID 110709141
1-(1H-pyrazol-5-ylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 102692027
3-[4-[(4-aminophenyl)methyl]piperazin-1-yl]sulfonylpropan-1-ol
CID 157458751
4-(2-pyrrolidin-1-ylsulfonylethyl)pyridine
CID 62732930
1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine
CID 770584
1-(2,5-difluorophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 17461113
1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 29352331
1-[(4-fluorophenyl)methyl]-4-propylsulfonylpiperazine
CID 770688

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine?
The IUPAC name of 1-(4-chlorobutylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine (CID 116815226) is 1-(4-chlorobutylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine.
What is the SMILES notation for 1-(4-chlorobutylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine?
The canonical SMILES for 1-(4-chlorobutylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine is O=S(=O)(CCCCCl)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 1-(4-chlorobutylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine?
The InChIKey is YKKGYOANEONOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c15-5-1-2-12-21(19,20)18-10-8-17(9-11-18)13-14-3-6-16-7-4-14/h3-4,6-7H,1-2,5,8-13H2.
What are the key properties of 1-(4-chlorobutylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine?
1-(4-chlorobutylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine has a molecular weight of 331.87 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine is sourced from PubChem (CID 116815226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).