(3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C17H16N4O8S — CID 18277749

IUPAC(3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H16N4O8S/c22-16-10-12(4-5-15(16)21(26)27)17(23)18-6-8-19(9-7-18)30(28,29)14-3-1-2-13(11-14)20(24)25/h1-5,10-11,22H,6-9H2
InChIKeyRSISLHRSZONXOA-UHFFFAOYSA-N
MW436.40 g/mol
LogP1.36
Rot. Bonds5

About (3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone

(3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 18277749) has the molecular formula C17H16N4O8S and a molecular weight of 436.40 g/mol. Its IUPAC name is (3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID18277749
Molecular FormulaC17H16N4O8S
Molecular Weight436.40 g/mol
Exact Mass436.07
IUPAC Name(3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H16N4O8S/c22-16-10-12(4-5-15(16)21(26)27)17(23)18-6-8-19(9-7-18)30(28,29)14-3-1-2-13(11-14)20(24)25/h1-5,10-11,22H,6-9H2
InChIKeyRSISLHRSZONXOA-UHFFFAOYSA-N
XLogP1.36
TPSA164.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868082
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 4828680
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 26559298
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 24545155
[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 19132990
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
(5-methyl-1,2-oxazol-3-yl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 55339444
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 18277749) is (3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is RSISLHRSZONXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O8S/c22-16-10-12(4-5-15(16)21(26)27)17(23)18-6-8-19(9-7-18)30(28,29)14-3-1-2-13(11-14)20(24)25/h1-5,10-11,22H,6-9H2.
What are the key properties of (3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
(3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 436.40 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-nitrophenyl)-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 18277749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).