4-(4-amino-3-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione

C11H12ClN3O4S — CID 115330200

IUPAC4-(4-amino-3-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H12ClN3O4S/c1-6-11(17)14-10(16)5-15(6)20(18,19)7-2-3-9(13)8(12)4-7/h2-4,6H,5,13H2,1H3,(H,14,16,17)
InChIKeyQDUFWKYAFGDKBG-UHFFFAOYSA-N
MW317.75 g/mol
LogP-0.04
Rot. Bonds2

About 4-(4-amino-3-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione

4-(4-amino-3-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione (PubChem CID 115330200) has the molecular formula C11H12ClN3O4S and a molecular weight of 317.75 g/mol. Its IUPAC name is 4-(4-amino-3-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-amino-3-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione
PubChem CID115330200
Molecular FormulaC11H12ClN3O4S
Molecular Weight317.75 g/mol
Exact Mass317.02
IUPAC Name4-(4-amino-3-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C11H12ClN3O4S/c1-6-11(17)14-10(16)5-15(6)20(18,19)7-2-3-9(13)8(12)4-7/h2-4,6H,5,13H2,1H3,(H,14,16,17)
InChIKeyQDUFWKYAFGDKBG-UHFFFAOYSA-N
XLogP-0.04
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(4-amino-3-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione (CID 115330200) is 4-(4-amino-3-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(4-amino-3-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(4-amino-3-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1S(=O)(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 4-(4-amino-3-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione?
The InChIKey is QDUFWKYAFGDKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4S/c1-6-11(17)14-10(16)5-15(6)20(18,19)7-2-3-9(13)8(12)4-7/h2-4,6H,5,13H2,1H3,(H,14,16,17).
What are the key properties of 4-(4-amino-3-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione?
4-(4-amino-3-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione has a molecular weight of 317.75 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-chlorophenyl)sulfonyl-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 115330200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).