N-methyl-3-nitro-4-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide

C19H21N3O5S — CID 133413254

IUPACN-methyl-3-nitro-4-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCOC3(CCc4ccccc43)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O5S/c1-20-28(25,26)15-6-7-17(18(12-15)22(23)24)21-10-11-27-19(13-21)9-8-14-4-2-3-5-16(14)19/h2-7,12,20H,8-11,13H2,1H3
InChIKeyAAZRUARMCZXLJV-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.18
Rot. Bonds4

About N-methyl-3-nitro-4-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide

N-methyl-3-nitro-4-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide (PubChem CID 133413254) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-methyl-3-nitro-4-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-nitro-4-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide
PubChem CID133413254
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-methyl-3-nitro-4-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCOC3(CCc4ccccc43)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O5S/c1-20-28(25,26)15-6-7-17(18(12-15)22(23)24)21-10-11-27-19(13-21)9-8-14-4-2-3-5-16(14)19/h2-7,12,20H,8-11,13H2,1H3
InChIKeyAAZRUARMCZXLJV-UHFFFAOYSA-N
XLogP2.18
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-nitro-2-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide
CID 133413237
4'-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)spiro[1,2-dihydroindene-3,2'-morpholine]
CID 133413392
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
5-chloro-2-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzonitrile
CID 133413282
4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133450494
4-(2,2-diethyl-1-oxo-1,4-thiazinan-4-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133479469
4-[2-(furan-2-yl)morpholin-4-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 133347277
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133363179

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-4-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide?
The IUPAC name of N-methyl-3-nitro-4-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide (CID 133413254) is N-methyl-3-nitro-4-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide.
What is the SMILES notation for N-methyl-3-nitro-4-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide?
The canonical SMILES for N-methyl-3-nitro-4-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCOC3(CCc4ccccc43)C2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-4-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide?
The InChIKey is AAZRUARMCZXLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-20-28(25,26)15-6-7-17(18(12-15)22(23)24)21-10-11-27-19(13-21)9-8-14-4-2-3-5-16(14)19/h2-7,12,20H,8-11,13H2,1H3.
What are the key properties of N-methyl-3-nitro-4-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide?
N-methyl-3-nitro-4-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide has a molecular weight of 403.46 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-4-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide is sourced from PubChem (CID 133413254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).