1-[(2-chloro-4-pyridinyl)sulfonyl]-4-(2-methylpropyl)piperazine

C13H20ClN3O2S — CID 61045915

IUPAC1-[(2-chloro-4-pyridinyl)sulfonyl]-4-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCN(S(=O)(=O)c2ccnc(Cl)c2)CC1
InChIInChI=1S/C13H20ClN3O2S/c1-11(2)10-16-5-7-17(8-6-16)20(18,19)12-3-4-15-13(14)9-12/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyROMGDFPVOAUSLS-UHFFFAOYSA-N
MW317.84 g/mol
LogP1.70
Rot. Bonds4

About 1-[(2-chloro-4-pyridinyl)sulfonyl]-4-(2-methylpropyl)piperazine

1-[(2-chloro-4-pyridinyl)sulfonyl]-4-(2-methylpropyl)piperazine (PubChem CID 61045915) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is 1-[(2-chloro-4-pyridinyl)sulfonyl]-4-(2-methylpropyl)piperazine.

Molecular Properties

Compound Name1-[(2-chloro-4-pyridinyl)sulfonyl]-4-(2-methylpropyl)piperazine
PubChem CID61045915
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC Name1-[(2-chloro-4-pyridinyl)sulfonyl]-4-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCN(S(=O)(=O)c2ccnc(Cl)c2)CC1
InChIInChI=1S/C13H20ClN3O2S/c1-11(2)10-16-5-7-17(8-6-16)20(18,19)12-3-4-15-13(14)9-12/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyROMGDFPVOAUSLS-UHFFFAOYSA-N
XLogP1.70
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloro-4-pyridinyl)sulfonyl]piperazine-1-sulfonamide
CID 61045619
1-(3-chlorophenyl)sulfonyl-4-(2-methylpropyl)piperazine;hydrochloride
CID 163331804
2-chloro-4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyridine
CID 79183789
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895
[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]methanamine
CID 62777478
3-[(2-chloro-4-pyridinyl)sulfonyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79170156
[4-[4-(2-methylpropyl)piperazin-1-yl]sulfonylphenyl]boronic acid
CID 75486095
7-[(2-chloro-4-pyridinyl)sulfonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine
CID 55149786
1-[(2-chloro-4-pyridinyl)sulfonyl]-N-ethylpiperidine-4-carboxamide
CID 61045541
(2R)-3-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-methylpropanenitrile
CID 8690526
(3R)-1-[(2-chloro-4-pyridinyl)sulfonyl]pyrrolidin-3-ol
CID 107877670
1-(4-chloro-3-methylphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 113075058

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-pyridinyl)sulfonyl]-4-(2-methylpropyl)piperazine?
The IUPAC name of 1-[(2-chloro-4-pyridinyl)sulfonyl]-4-(2-methylpropyl)piperazine (CID 61045915) is 1-[(2-chloro-4-pyridinyl)sulfonyl]-4-(2-methylpropyl)piperazine.
What is the SMILES notation for 1-[(2-chloro-4-pyridinyl)sulfonyl]-4-(2-methylpropyl)piperazine?
The canonical SMILES for 1-[(2-chloro-4-pyridinyl)sulfonyl]-4-(2-methylpropyl)piperazine is CC(C)CN1CCN(S(=O)(=O)c2ccnc(Cl)c2)CC1.
What is the InChIKey of 1-[(2-chloro-4-pyridinyl)sulfonyl]-4-(2-methylpropyl)piperazine?
The InChIKey is ROMGDFPVOAUSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2S/c1-11(2)10-16-5-7-17(8-6-16)20(18,19)12-3-4-15-13(14)9-12/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of 1-[(2-chloro-4-pyridinyl)sulfonyl]-4-(2-methylpropyl)piperazine?
1-[(2-chloro-4-pyridinyl)sulfonyl]-4-(2-methylpropyl)piperazine has a molecular weight of 317.84 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-pyridinyl)sulfonyl]-4-(2-methylpropyl)piperazine is sourced from PubChem (CID 61045915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).