4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one

C10H12N4O5S — CID 115993327

IUPAC4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one
SMILESNc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O5S/c11-7-2-1-3-8(10(7)14(16)17)20(18,19)13-5-4-12-9(15)6-13/h1-3H,4-6,11H2,(H,12,15)
InChIKeyFXOWOHOJVPVAFB-UHFFFAOYSA-N
MW300.30 g/mol
LogP-0.70
Rot. Bonds3

About 4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one

4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one (PubChem CID 115993327) has the molecular formula C10H12N4O5S and a molecular weight of 300.30 g/mol. Its IUPAC name is 4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one.

Molecular Properties

Compound Name4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one
PubChem CID115993327
Molecular FormulaC10H12N4O5S
Molecular Weight300.30 g/mol
Exact Mass300.05
IUPAC Name4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one
SMILESNc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1[N+](=O)[O-]
InChIInChI=1S/C10H12N4O5S/c11-7-2-1-3-8(10(7)14(16)17)20(18,19)13-5-4-12-9(15)6-13/h1-3H,4-6,11H2,(H,12,15)
InChIKeyFXOWOHOJVPVAFB-UHFFFAOYSA-N
XLogP-0.70
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-fluoro-2-nitrophenyl)sulfonylpiperazin-2-one
CID 47261545
2-nitro-3-pyrrolidin-1-ylsulfonylaniline
CID 112675256
1-(3-amino-2-nitrophenyl)sulfonyl-N,N-dimethylpyrrolidin-3-amine
CID 115993616
3-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 115993280
sodium 3-amino-2-nitrobenzenesulfonate
CID 101305367
potassium 3-amino-2-nitrobenzenesulfonate
CID 101305376
4-(4-aminophenyl)sulfonylpiperazin-2-one
CID 16783955
4-(2-methyl-4-nitrophenyl)sulfonylpiperazin-2-one
CID 37496718
3-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]-2-nitroaniline
CID 115993607
4-(2-amino-5-bromophenyl)sulfonylpiperazin-2-one
CID 54888933
1-(2-amino-5-nitrophenyl)sulfonyl-1,4-diazepan-5-one
CID 62999028
3-amino-2-nitrobenzenesulfonic acid
CID 22146051

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one?
The IUPAC name of 4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one (CID 115993327) is 4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one.
What is the SMILES notation for 4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one?
The canonical SMILES for 4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one is Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one?
The InChIKey is FXOWOHOJVPVAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O5S/c11-7-2-1-3-8(10(7)14(16)17)20(18,19)13-5-4-12-9(15)6-13/h1-3H,4-6,11H2,(H,12,15).
What are the key properties of 4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one?
4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one has a molecular weight of 300.30 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-nitrophenyl)sulfonylpiperazin-2-one is sourced from PubChem (CID 115993327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).