4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]piperazine-2,6-dione

C9H7BrClN3O4S — CID 66083027

IUPAC4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]piperazine-2,6-dione
SMILESO=C1CN(S(=O)(=O)c2cc(Br)cnc2Cl)CC(=O)N1
InChIInChI=1S/C9H7BrClN3O4S/c10-5-1-6(9(11)12-2-5)19(17,18)14-3-7(15)13-8(16)4-14/h1-2H,3-4H2,(H,13,15,16)
InChIKeyYKAGSUWZSKWEFF-UHFFFAOYSA-N
MW368.60 g/mol
LogP0.14
Rot. Bonds2

About 4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]piperazine-2,6-dione

4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]piperazine-2,6-dione (PubChem CID 66083027) has the molecular formula C9H7BrClN3O4S and a molecular weight of 368.60 g/mol. Its IUPAC name is 4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]piperazine-2,6-dione
PubChem CID66083027
Molecular FormulaC9H7BrClN3O4S
Molecular Weight368.60 g/mol
Exact Mass366.90
IUPAC Name4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]piperazine-2,6-dione
SMILESO=C1CN(S(=O)(=O)c2cc(Br)cnc2Cl)CC(=O)N1
InChIInChI=1S/C9H7BrClN3O4S/c10-5-1-6(9(11)12-2-5)19(17,18)14-3-7(15)13-8(16)4-14/h1-2H,3-4H2,(H,13,15,16)
InChIKeyYKAGSUWZSKWEFF-UHFFFAOYSA-N
XLogP0.14
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.60
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 66369806
4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,4-thiazinane 1-oxide
CID 54975156
(2S,6R)-4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2,6-dimethylmorpholine
CID 103931384
5-bromo-2-chloro-3-(4-methoxypiperidin-1-yl)sulfonylpyridine
CID 55870113
1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine
CID 61059092
4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2-methylthiomorpholine
CID 115611975
7-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2-methoxy-7-azaspiro[3.5]nonane
CID 166416203
4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-3-methylpiperazin-2-one
CID 63362436
2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49245874
2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 61073342
5-bromo-2-chloro-3-(3-methoxy-4-methylpiperidin-1-yl)sulfonylpyridine
CID 102675668
[4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-6-methylmorpholin-2-yl]methanol
CID 102932488

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]piperazine-2,6-dione?
The IUPAC name of 4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]piperazine-2,6-dione (CID 66083027) is 4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]piperazine-2,6-dione?
The canonical SMILES for 4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]piperazine-2,6-dione is O=C1CN(S(=O)(=O)c2cc(Br)cnc2Cl)CC(=O)N1.
What is the InChIKey of 4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]piperazine-2,6-dione?
The InChIKey is YKAGSUWZSKWEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClN3O4S/c10-5-1-6(9(11)12-2-5)19(17,18)14-3-7(15)13-8(16)4-14/h1-2H,3-4H2,(H,13,15,16).
What are the key properties of 4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]piperazine-2,6-dione?
4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]piperazine-2,6-dione has a molecular weight of 368.60 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]piperazine-2,6-dione is sourced from PubChem (CID 66083027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).