(2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone

C13H18BrN3O3S — CID 103754452

IUPAC(2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)c2ccnc(Br)c2)CC1
InChIInChI=1S/C13H18BrN3O3S/c1-2-9-21(19,20)17-7-5-16(6-8-17)13(18)11-3-4-15-12(14)10-11/h3-4,10H,2,5-9H2,1H3
InChIKeyXEZCZLUBEVCDEO-UHFFFAOYSA-N
MW376.28 g/mol
LogP1.34
Rot. Bonds4

About (2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone

(2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone (PubChem CID 103754452) has the molecular formula C13H18BrN3O3S and a molecular weight of 376.28 g/mol. Its IUPAC name is (2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
PubChem CID103754452
Molecular FormulaC13H18BrN3O3S
Molecular Weight376.28 g/mol
Exact Mass375.03
IUPAC Name(2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)c2ccnc(Br)c2)CC1
InChIInChI=1S/C13H18BrN3O3S/c1-2-9-21(19,20)17-7-5-16(6-8-17)13(18)11-3-4-15-12(14)10-11/h3-4,10H,2,5-9H2,1H3
InChIKeyXEZCZLUBEVCDEO-UHFFFAOYSA-N
XLogP1.34
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 51.34
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-chlorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 777474
(1,2-dimethylbenzimidazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804882
(4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804828
(3-chloro-4-ethoxyphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110804844
(4-propylphenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 47886259
(5-hydroxy-3-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 63860083
3-(4-propylsulfonylpiperazine-1-carbonyl)benzonitrile
CID 110818216
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
(3-fluorophenyl)-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798366
(3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 719645
(2-methyl-1,3-benzoxazol-5-yl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 110399539
3H-benzimidazol-5-yl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810196

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone (CID 103754452) is (2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone is CCCS(=O)(=O)N1CCN(C(=O)c2ccnc(Br)c2)CC1.
What is the InChIKey of (2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
The InChIKey is XEZCZLUBEVCDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3S/c1-2-9-21(19,20)17-7-5-16(6-8-17)13(18)11-3-4-15-12(14)10-11/h3-4,10H,2,5-9H2,1H3.
What are the key properties of (2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone?
(2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone has a molecular weight of 376.28 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-pyridinyl)-(4-propylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 103754452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).