4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione

C12H14ClN3O4S — CID 66069437

IUPAC4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C12H14ClN3O4S/c1-2-9-12(18)15-11(17)6-16(9)21(19,20)10-5-7(14)3-4-8(10)13/h3-5,9H,2,6,14H2,1H3,(H,15,17,18)
InChIKeyCXRYUPYHPQLSQB-UHFFFAOYSA-N
MW331.78 g/mol
LogP0.35
Rot. Bonds3

About 4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione

4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione (PubChem CID 66069437) has the molecular formula C12H14ClN3O4S and a molecular weight of 331.78 g/mol. Its IUPAC name is 4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
PubChem CID66069437
Molecular FormulaC12H14ClN3O4S
Molecular Weight331.78 g/mol
Exact Mass331.04
IUPAC Name4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C12H14ClN3O4S/c1-2-9-12(18)15-11(17)6-16(9)21(19,20)10-5-7(14)3-4-8(10)13/h3-5,9H,2,6,14H2,1H3,(H,15,17,18)
InChIKeyCXRYUPYHPQLSQB-UHFFFAOYSA-N
XLogP0.35
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 50.35
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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Related Compounds

4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66068182
4-[(4-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66068360
4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66067065
4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66067127
4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66067321
4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66070097
4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600786
2-ethyl-3,5-dioxopiperazine-1-sulfonamide
CID 66067408
4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione
CID 106890549
4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66067592
4-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-3-ethylpiperazine-2,6-dione
CID 66068399
4-chloro-3-(4-methylsulfonylpiperazin-1-yl)sulfonylaniline
CID 61125223

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione (CID 66069437) is 4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1S(=O)(=O)c1cc(N)ccc1Cl.
What is the InChIKey of 4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione?
The InChIKey is CXRYUPYHPQLSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4S/c1-2-9-12(18)15-11(17)6-16(9)21(19,20)10-5-7(14)3-4-8(10)13/h3-5,9H,2,6,14H2,1H3,(H,15,17,18).
What are the key properties of 4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione?
4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione has a molecular weight of 331.78 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66069437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).