1-(3-chloro-2-methylpropyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine

C14H22ClN3O2S — CID 79556528

IUPAC1-(3-chloro-2-methylpropyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
SMILESCC(CCl)CS(=O)(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C14H22ClN3O2S/c1-13(10-15)12-21(19,20)18-8-6-17(7-9-18)11-14-2-4-16-5-3-14/h2-5,13H,6-12H2,1H3
InChIKeyQTUFEBQQRHSQTA-UHFFFAOYSA-N
MW331.87 g/mol
LogP1.40
Rot. Bonds6

About 1-(3-chloro-2-methylpropyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine

1-(3-chloro-2-methylpropyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine (PubChem CID 79556528) has the molecular formula C14H22ClN3O2S and a molecular weight of 331.87 g/mol. Its IUPAC name is 1-(3-chloro-2-methylpropyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine.

Molecular Properties

Compound Name1-(3-chloro-2-methylpropyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
PubChem CID79556528
Molecular FormulaC14H22ClN3O2S
Molecular Weight331.87 g/mol
Exact Mass331.11
IUPAC Name1-(3-chloro-2-methylpropyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
SMILESCC(CCl)CS(=O)(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C14H22ClN3O2S/c1-13(10-15)12-21(19,20)18-8-6-17(7-9-18)11-14-2-4-16-5-3-14/h2-5,13H,6-12H2,1H3
InChIKeyQTUFEBQQRHSQTA-UHFFFAOYSA-N
XLogP1.40
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-2-methylpropyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorobutylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 116815226
2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]sulfonylacetic acid
CID 60948108
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
(2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 94027968
1-(1H-pyrazol-5-ylsulfonyl)-4-(pyridin-4-ylmethyl)piperazine
CID 102692027
1-[(4-ethylphenyl)methyl]-4-ethylsulfonylpiperazine
CID 770584
4-(3-chloro-2-methylpropyl)sulfonylmorpholine
CID 79579785
1-(5-ethylthiophen-2-yl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 113074210
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 110709179
1-(2,5-difluorophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 17461113
1-(3-bromophenyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine
CID 29352331
1-methylsulfonyl-7-(pyridin-4-ylmethyl)-1,7-diazaspiro[3.5]nonane
CID 97412786

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylpropyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine?
The IUPAC name of 1-(3-chloro-2-methylpropyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine (CID 79556528) is 1-(3-chloro-2-methylpropyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine.
What is the SMILES notation for 1-(3-chloro-2-methylpropyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine?
The canonical SMILES for 1-(3-chloro-2-methylpropyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine is CC(CCl)CS(=O)(=O)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 1-(3-chloro-2-methylpropyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine?
The InChIKey is QTUFEBQQRHSQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O2S/c1-13(10-15)12-21(19,20)18-8-6-17(7-9-18)11-14-2-4-16-5-3-14/h2-5,13H,6-12H2,1H3.
What are the key properties of 1-(3-chloro-2-methylpropyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine?
1-(3-chloro-2-methylpropyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine has a molecular weight of 331.87 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylpropyl)sulfonyl-4-(pyridin-4-ylmethyl)piperazine is sourced from PubChem (CID 79556528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).