4-(4-amino-3-fluorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione

C12H14FN3O4S — CID 82846168

IUPAC4-(4-amino-3-fluorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H14FN3O4S/c1-12(2)11(18)15-10(17)6-16(12)21(19,20)7-3-4-9(14)8(13)5-7/h3-5H,6,14H2,1-2H3,(H,15,17,18)
InChIKeyPIDGPNMUNUCXBA-UHFFFAOYSA-N
MW315.33 g/mol
LogP-0.17
Rot. Bonds2

About 4-(4-amino-3-fluorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione

4-(4-amino-3-fluorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione (PubChem CID 82846168) has the molecular formula C12H14FN3O4S and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-(4-amino-3-fluorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-amino-3-fluorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
PubChem CID82846168
Molecular FormulaC12H14FN3O4S
Molecular Weight315.33 g/mol
Exact Mass315.07
IUPAC Name4-(4-amino-3-fluorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H14FN3O4S/c1-12(2)11(18)15-10(17)6-16(12)21(19,20)7-3-4-9(14)8(13)5-7/h3-5H,6,14H2,1-2H3,(H,15,17,18)
InChIKeyPIDGPNMUNUCXBA-UHFFFAOYSA-N
XLogP-0.17
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.17
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-(4-amino-3-fluorophenyl)sulfonylpiperazine-2,6-dione
CID 82843665
4-(2-amino-4-chlorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
CID 66076080
4-[3-(aminomethyl)phenyl]sulfonyl-3,3-dimethylpiperazine-2,6-dione
CID 66076108
3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]sulfonyl]piperazine-2,6-dione
CID 66068068
4-(3-amino-4-fluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 63594928
4-[(6-chloro-3-pyridinyl)sulfonyl]-3,3-dimethylpiperazine-2,6-dione
CID 66074222
4-(4-amino-2-bromophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
CID 66074922
4-(2-chloropyrimidin-5-yl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
CID 66074418
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
CID 82844575
4-(2-chlorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
CID 66073842
3,3-dimethyl-4-(2-methylpyrazol-3-yl)sulfonylpiperazine-2,6-dione
CID 104710181
3,3-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazine-2,6-dione
CID 66075775

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-fluorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-(4-amino-3-fluorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione (CID 82846168) is 4-(4-amino-3-fluorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(4-amino-3-fluorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-(4-amino-3-fluorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 4-(4-amino-3-fluorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is PIDGPNMUNUCXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4S/c1-12(2)11(18)15-10(17)6-16(12)21(19,20)7-3-4-9(14)8(13)5-7/h3-5H,6,14H2,1-2H3,(H,15,17,18).
What are the key properties of 4-(4-amino-3-fluorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione?
4-(4-amino-3-fluorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 315.33 g/mol, XLogP of -0.17, 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-fluorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 82846168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).