4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one

C11H14N4O5S — CID 63602666

IUPAC4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O5S/c1-7-11(16)13-4-5-14(7)21(19,20)10-6-8(12)2-3-9(10)15(17)18/h2-3,6-7H,4-5,12H2,1H3,(H,13,16)
InChIKeyWPTNZFQVIKOAMX-UHFFFAOYSA-N
MW314.32 g/mol
LogP-0.31
Rot. Bonds3

About 4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one

4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one (PubChem CID 63602666) has the molecular formula C11H14N4O5S and a molecular weight of 314.32 g/mol. Its IUPAC name is 4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one
PubChem CID63602666
Molecular FormulaC11H14N4O5S
Molecular Weight314.32 g/mol
Exact Mass314.07
IUPAC Name4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O5S/c1-7-11(16)13-4-5-14(7)21(19,20)10-6-8(12)2-3-9(10)15(17)18/h2-3,6-7H,4-5,12H2,1H3,(H,13,16)
InChIKeyWPTNZFQVIKOAMX-UHFFFAOYSA-N
XLogP-0.31
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-0.31
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

3-methyl-4-(2-methyl-3-nitrophenyl)sulfonylpiperazin-2-one
CID 63363150
4-(4-amino-2,6-dimethylphenyl)sulfonyl-3-methylpiperazin-2-one
CID 79589199
4-[4-(2-aminoethyl)phenyl]sulfonyl-3-methylpiperazin-2-one
CID 63606437
4-(3-amino-2,5-dimethylphenyl)sulfonyl-3-methylpiperazin-2-one
CID 79889413
3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline
CID 62146105
4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600786
3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one
CID 63600532
4-(4-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one
CID 63605732
4-(5-chloro-2-methoxyphenyl)sulfonyl-3-methylpiperazin-2-one
CID 110708003
4-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperazin-2-one
CID 63361954
3-(2-methyl-3-oxopiperazin-1-yl)sulfonylbenzenesulfonamide
CID 63361950
4-(3-amino-4,5-dimethylphenyl)sulfonyl-3-methylpiperazin-2-one
CID 63594763

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one?
The IUPAC name of 4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one (CID 63602666) is 4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one?
The canonical SMILES for 4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one is CC1C(=O)NCCN1S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one?
The InChIKey is WPTNZFQVIKOAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5S/c1-7-11(16)13-4-5-14(7)21(19,20)10-6-8(12)2-3-9(10)15(17)18/h2-3,6-7H,4-5,12H2,1H3,(H,13,16).
What are the key properties of 4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one?
4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one has a molecular weight of 314.32 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-nitrophenyl)sulfonyl-3-methylpiperazin-2-one is sourced from PubChem (CID 63602666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).