4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione

C11H13ClN4O4S — CID 66067065

IUPAC4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1cnc(N)c(Cl)c1
InChIInChI=1S/C11H13ClN4O4S/c1-2-8-11(18)15-9(17)5-16(8)21(19,20)6-3-7(12)10(13)14-4-6/h3-4,8H,2,5H2,1H3,(H2,13,14)(H,15,17,18)
InChIKeyITXFRCFZURINMU-UHFFFAOYSA-N
MW332.77 g/mol
LogP-0.26
Rot. Bonds3

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

4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione (PubChem CID 66067065) has the molecular formula C11H13ClN4O4S and a molecular weight of 332.77 g/mol. Its IUPAC name is 4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione
PubChem CID66067065
Molecular FormulaC11H13ClN4O4S
Molecular Weight332.77 g/mol
Exact Mass332.03
IUPAC Name4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1cnc(N)c(Cl)c1
InChIInChI=1S/C11H13ClN4O4S/c1-2-8-11(18)15-9(17)5-16(8)21(19,20)6-3-7(12)10(13)14-4-6/h3-4,8H,2,5H2,1H3,(H2,13,14)(H,15,17,18)
InChIKeyITXFRCFZURINMU-UHFFFAOYSA-N
XLogP-0.26
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione (CID 66067065) is 4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1S(=O)(=O)c1cnc(N)c(Cl)c1.
What is the InChIKey of 4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is ITXFRCFZURINMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O4S/c1-2-8-11(18)15-9(17)5-16(8)21(19,20)6-3-7(12)10(13)14-4-6/h3-4,8H,2,5H2,1H3,(H2,13,14)(H,15,17,18).
What are the key properties of 4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione?
4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 332.77 g/mol, XLogP of -0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66067065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).