1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine

C14H21N3O2S2 — CID 17412610

IUPAC1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine
SMILESC=C(C)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1
InChIInChI=1S/C14H21N3O2S2/c1-12(2)11-20-14-5-4-13(10-15-14)21(18,19)17-8-6-16(3)7-9-17/h4-5,10H,1,6-9,11H2,2-3H3
InChIKeyJGAMUGNLIGJBEP-UHFFFAOYSA-N
MW327.48 g/mol
LogP1.69
Rot. Bonds5

About 1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine

1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine (PubChem CID 17412610) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine
PubChem CID17412610
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC Name1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine
SMILESC=C(C)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1
InChIInChI=1S/C14H21N3O2S2/c1-12(2)11-20-14-5-4-13(10-15-14)21(18,19)17-8-6-16(3)7-9-17/h4-5,10H,1,6-9,11H2,2-3H3
InChIKeyJGAMUGNLIGJBEP-UHFFFAOYSA-N
XLogP1.69
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cycloheptyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide
CID 7593969
N-(6-methylheptan-2-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide
CID 43033135
1-methyl-4-[(6-phenylsulfanyl-3-pyridinyl)sulfonyl]piperazine
CID 17480565
1-[[6-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 25409396
2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 17429900
1-[[6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]-4-methylpiperazine
CID 7778954
N-(cyclopentylcarbamoyl)-3-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 24668359
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide
CID 31633631
2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-methylacetamide
CID 8877841
(2S)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41088397
1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propan-1-one
CID 22109709
1-(difluoromethyl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanylmethyl]benzimidazole
CID 16625470

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine?
The IUPAC name of 1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine (CID 17412610) is 1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine.
What is the SMILES notation for 1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine?
The canonical SMILES for 1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine is C=C(C)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1.
What is the InChIKey of 1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine?
The InChIKey is JGAMUGNLIGJBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-12(2)11-20-14-5-4-13(10-15-14)21(18,19)17-8-6-16(3)7-9-17/h4-5,10H,1,6-9,11H2,2-3H3.
What are the key properties of 1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine?
1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine has a molecular weight of 327.48 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine is sourced from PubChem (CID 17412610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).