(4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid

C15H19N3O9S — CID 126477351

IUPAC(4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid
SMILESCCS(=O)(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H17N3O5S.C2H2O4/c1-2-22(20,21)15-8-6-14(7-9-15)13(17)11-4-3-5-12(10-11)16(18)19;3-1(4)2(5)6/h3-5,10H,2,6-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyOUHGEBLNLBGEMN-UHFFFAOYSA-N
MW417.40 g/mol
LogP-0.14
Rot. Bonds4

About (4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid

(4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid (PubChem CID 126477351) has the molecular formula C15H19N3O9S and a molecular weight of 417.40 g/mol. Its IUPAC name is (4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid.

Molecular Properties

Compound Name(4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid
PubChem CID126477351
Molecular FormulaC15H19N3O9S
Molecular Weight417.40 g/mol
Exact Mass417.08
IUPAC Name(4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid
SMILESCCS(=O)(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C13H17N3O5S.C2H2O4/c1-2-22(20,21)15-8-6-14(7-9-15)13(17)11-4-3-5-12(10-11)16(18)19;3-1(4)2(5)6/h3-5,10H,2,6-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyOUHGEBLNLBGEMN-UHFFFAOYSA-N
XLogP-0.14
TPSA175.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 719645
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
(4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 108570193
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 4828680
2-[4-(3-nitrobenzoyl)piperazin-1-yl]sulfonylbenzonitrile
CID 7942101
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 26204373
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid
CID 18590544
[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 19132990
[4-(ethylaminomethyl)piperidin-1-yl]-(3-nitrophenyl)methanone;hydrochloride
CID 119648091

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid?
The IUPAC name of (4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid (CID 126477351) is (4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid.
What is the SMILES notation for (4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid?
The canonical SMILES for (4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid is CCS(=O)(=O)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of (4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid?
The InChIKey is OUHGEBLNLBGEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S.C2H2O4/c1-2-22(20,21)15-8-6-14(7-9-15)13(17)11-4-3-5-12(10-11)16(18)19;3-1(4)2(5)6/h3-5,10H,2,6-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of (4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid?
(4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid has a molecular weight of 417.40 g/mol, XLogP of -0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid is sourced from PubChem (CID 126477351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).