[2-[4-(2-nitrophenyl)sulfonylmorpholin-2-yl]phenyl] 2-nitrobenzenesulfonate

C22H19N3O10S2 — CID 87488581

IUPAC[2-[4-(2-nitrophenyl)sulfonylmorpholin-2-yl]phenyl] 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccccc1C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1
InChIInChI=1S/C22H19N3O10S2/c26-24(27)17-8-2-5-11-21(17)36(30,31)23-13-14-34-20(15-23)16-7-1-4-10-19(16)35-37(32,33)22-12-6-3-9-18(22)25(28)29/h1-12,20H,13-15H2
InChIKeyFIDXVRKGOLVXGN-UHFFFAOYSA-N
MW549.54 g/mol
LogP3.03
Rot. Bonds8

About [2-[4-(2-nitrophenyl)sulfonylmorpholin-2-yl]phenyl] 2-nitrobenzenesulfonate

[2-[4-(2-nitrophenyl)sulfonylmorpholin-2-yl]phenyl] 2-nitrobenzenesulfonate (PubChem CID 87488581) has the molecular formula C22H19N3O10S2 and a molecular weight of 549.54 g/mol. Its IUPAC name is [2-[4-(2-nitrophenyl)sulfonylmorpholin-2-yl]phenyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[2-[4-(2-nitrophenyl)sulfonylmorpholin-2-yl]phenyl] 2-nitrobenzenesulfonate
PubChem CID87488581
Molecular FormulaC22H19N3O10S2
Molecular Weight549.54 g/mol
Exact Mass549.05
IUPAC Name[2-[4-(2-nitrophenyl)sulfonylmorpholin-2-yl]phenyl] 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccccc1C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1
InChIInChI=1S/C22H19N3O10S2/c26-24(27)17-8-2-5-11-21(17)36(30,31)23-13-14-34-20(15-23)16-7-1-4-10-19(16)35-37(32,33)22-12-6-3-9-18(22)25(28)29/h1-12,20H,13-15H2
InChIKeyFIDXVRKGOLVXGN-UHFFFAOYSA-N
XLogP3.03
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.54
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791
3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one
CID 114508484
[2-[(2R)-4-ethylmorpholin-2-yl]phenyl] benzenesulfonate
CID 87367459
(2-nitrophenyl) 4-chloro-2-nitrobenzenesulfonate
CID 55566220
3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 90608906
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
3-(2-ethylmorpholin-4-yl)sulfonyl-4-nitroaniline
CID 62146105
[4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate
CID 2286266

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-nitrophenyl)sulfonylmorpholin-2-yl]phenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [2-[4-(2-nitrophenyl)sulfonylmorpholin-2-yl]phenyl] 2-nitrobenzenesulfonate (CID 87488581) is [2-[4-(2-nitrophenyl)sulfonylmorpholin-2-yl]phenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [2-[4-(2-nitrophenyl)sulfonylmorpholin-2-yl]phenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [2-[4-(2-nitrophenyl)sulfonylmorpholin-2-yl]phenyl] 2-nitrobenzenesulfonate is O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccccc1C1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1.
What is the InChIKey of [2-[4-(2-nitrophenyl)sulfonylmorpholin-2-yl]phenyl] 2-nitrobenzenesulfonate?
The InChIKey is FIDXVRKGOLVXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O10S2/c26-24(27)17-8-2-5-11-21(17)36(30,31)23-13-14-34-20(15-23)16-7-1-4-10-19(16)35-37(32,33)22-12-6-3-9-18(22)25(28)29/h1-12,20H,13-15H2.
What are the key properties of [2-[4-(2-nitrophenyl)sulfonylmorpholin-2-yl]phenyl] 2-nitrobenzenesulfonate?
[2-[4-(2-nitrophenyl)sulfonylmorpholin-2-yl]phenyl] 2-nitrobenzenesulfonate has a molecular weight of 549.54 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-nitrophenyl)sulfonylmorpholin-2-yl]phenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 87488581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).