[4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate

C17H16N2O6S2 — CID 2286266

IUPAC[4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(C(=S)N2CCOCC2)cc1
InChIInChI=1S/C17H16N2O6S2/c20-19(21)15-3-1-2-4-16(15)27(22,23)25-14-7-5-13(6-8-14)17(26)18-9-11-24-12-10-18/h1-8H,9-12H2
InChIKeyUSTFBUJNJJKDMM-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.37
Rot. Bonds5

About [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate

[4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate (PubChem CID 2286266) has the molecular formula C17H16N2O6S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate
PubChem CID2286266
Molecular FormulaC17H16N2O6S2
Molecular Weight408.46 g/mol
Exact Mass408.04
IUPAC Name[4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(C(=S)N2CCOCC2)cc1
InChIInChI=1S/C17H16N2O6S2/c20-19(21)15-3-1-2-4-16(15)27(22,23)25-14-7-5-13(6-8-14)17(26)18-9-11-24-12-10-18/h1-8H,9-12H2
InChIKeyUSTFBUJNJJKDMM-UHFFFAOYSA-N
XLogP2.37
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
2,3-dihydro-1H-inden-5-yl 2-nitrobenzenesulfonate
CID 46799810
(2-nitrophenyl) morpholine-4-carboxylate
CID 895649
[4-(morpholine-4-carbothioyl)phenyl] benzoate
CID 780934
1,3-benzoxazol-5-yl 2-nitrobenzenesulfonate
CID 110504409
(4-benzoylphenyl) 4-chloro-2-nitrobenzenesulfonate
CID 52567564
morpholin-4-yl-(3-nitrophenyl)methanethione
CID 619828
[4-[(E)-1,2,4-triazol-4-yliminomethyl]phenyl] 2-nitrobenzenesulfonate
CID 5349321
[4-(2-chloro-6-nitrophenoxy)phenyl]-morpholin-4-ylmethanone
CID 1280540
[2-[4-(2-nitrophenyl)sulfonylmorpholin-2-yl]phenyl] 2-nitrobenzenesulfonate
CID 87488581
(2,4,6-tribromophenyl) 2-nitrobenzenesulfonate
CID 138994821
N-(4-morpholin-4-ylphenyl)-2-nitrobenzenesulfonamide
CID 1118418

Frequently Asked Questions

What is the IUPAC name of [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate?
The IUPAC name of [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate (CID 2286266) is [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate.
What is the SMILES notation for [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate?
The canonical SMILES for [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate is O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(C(=S)N2CCOCC2)cc1.
What is the InChIKey of [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate?
The InChIKey is USTFBUJNJJKDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S2/c20-19(21)15-3-1-2-4-16(15)27(22,23)25-14-7-5-13(6-8-14)17(26)18-9-11-24-12-10-18/h1-8H,9-12H2.
What are the key properties of [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate?
[4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate has a molecular weight of 408.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(morpholine-4-carbothioyl)phenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 2286266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).