4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one

C11H14N4O5S — CID 82847429

IUPAC4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)CC1=O
InChIInChI=1S/C11H14N4O5S/c1-13-4-5-14(7-11(13)16)21(19,20)8-2-3-10(15(17)18)9(12)6-8/h2-3,6H,4-5,7,12H2,1H3
InChIKeySAOMUSQVHJAENL-UHFFFAOYSA-N
MW314.32 g/mol
LogP-0.36
Rot. Bonds3

About 4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one

4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one (PubChem CID 82847429) has the molecular formula C11H14N4O5S and a molecular weight of 314.32 g/mol. Its IUPAC name is 4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one
PubChem CID82847429
Molecular FormulaC11H14N4O5S
Molecular Weight314.32 g/mol
Exact Mass314.07
IUPAC Name4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one
SMILESCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)CC1=O
InChIInChI=1S/C11H14N4O5S/c1-13-4-5-14(7-11(13)16)21(19,20)8-2-3-10(15(17)18)9(12)6-8/h2-3,6H,4-5,7,12H2,1H3
InChIKeySAOMUSQVHJAENL-UHFFFAOYSA-N
XLogP-0.36
TPSA126.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
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-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one
CID 82847301
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-nitroaniline
CID 82845652
4-(4-chlorophenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708129
2-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile
CID 106833379
5-(2,4-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 82844944
4-(4-methoxy-3-methylphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708141
4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 64682605
5-(2,3-dimethylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 82846493
2-methoxy-5-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzamide
CID 146024506
4-(3-amino-4-nitrophenyl)sulfonylmorpholine-2-carbonitrile
CID 82847459
4-(4-ethoxyphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708179

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one?
The IUPAC name of 4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one (CID 82847429) is 4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one.
What is the SMILES notation for 4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one?
The canonical SMILES for 4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one is CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])c(N)c2)CC1=O.
What is the InChIKey of 4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one?
The InChIKey is SAOMUSQVHJAENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5S/c1-13-4-5-14(7-11(13)16)21(19,20)8-2-3-10(15(17)18)9(12)6-8/h2-3,6H,4-5,7,12H2,1H3.
What are the key properties of 4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one?
4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one has a molecular weight of 314.32 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-nitrophenyl)sulfonyl-1-methylpiperazin-2-one is sourced from PubChem (CID 82847429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).