4'-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)spiro[1,2-dihydroindene-3,2'-morpholine]

C22H25N3O5S — CID 133413392

IUPAC4'-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)spiro[1,2-dihydroindene-3,2'-morpholine]
SMILESO=[N+]([O-])c1ccc(N2CCOC3(CCc4ccccc43)C2)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C22H25N3O5S/c26-25(27)18-7-8-20(21(15-18)31(28,29)24-11-3-4-12-24)23-13-14-30-22(16-23)10-9-17-5-1-2-6-19(17)22/h1-2,5-8,15H,3-4,9-14,16H2
InChIKeyUICFPTFVXNKTJB-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.06
Rot. Bonds4

About 4'-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)spiro[1,2-dihydroindene-3,2'-morpholine]

4'-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)spiro[1,2-dihydroindene-3,2'-morpholine] (PubChem CID 133413392) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4'-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)spiro[1,2-dihydroindene-3,2'-morpholine].

Molecular Properties

Compound Name4'-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)spiro[1,2-dihydroindene-3,2'-morpholine]
PubChem CID133413392
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name4'-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)spiro[1,2-dihydroindene-3,2'-morpholine]
SMILESO=[N+]([O-])c1ccc(N2CCOC3(CCc4ccccc43)C2)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C22H25N3O5S/c26-25(27)18-7-8-20(21(15-18)31(28,29)24-11-3-4-12-24)23-13-14-30-22(16-23)10-9-17-5-1-2-6-19(17)22/h1-2,5-8,15H,3-4,9-14,16H2
InChIKeyUICFPTFVXNKTJB-UHFFFAOYSA-N
XLogP3.06
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

5-nitro-2-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide
CID 133413237
N-methyl-3-nitro-4-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzenesulfonamide
CID 133413254
5-chloro-2-spiro[1,2-dihydroindene-3,2'-morpholine]-4'-ylbenzonitrile
CID 133413282
1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
4-[5-nitro-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)phenyl]sulfonylmorpholine
CID 26451906
1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 3276698
1-(4-fluorophenyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 87015937
1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine
CID 133363222
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide
CID 51072549
4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 133271352
2,3-dimethyl-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)thiomorpholine
CID 133309223
1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine
CID 36833622

Frequently Asked Questions

What is the IUPAC name of 4'-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)spiro[1,2-dihydroindene-3,2'-morpholine]?
The IUPAC name of 4'-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)spiro[1,2-dihydroindene-3,2'-morpholine] (CID 133413392) is 4'-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)spiro[1,2-dihydroindene-3,2'-morpholine].
What is the SMILES notation for 4'-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)spiro[1,2-dihydroindene-3,2'-morpholine]?
The canonical SMILES for 4'-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)spiro[1,2-dihydroindene-3,2'-morpholine] is O=[N+]([O-])c1ccc(N2CCOC3(CCc4ccccc43)C2)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 4'-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)spiro[1,2-dihydroindene-3,2'-morpholine]?
The InChIKey is UICFPTFVXNKTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c26-25(27)18-7-8-20(21(15-18)31(28,29)24-11-3-4-12-24)23-13-14-30-22(16-23)10-9-17-5-1-2-6-19(17)22/h1-2,5-8,15H,3-4,9-14,16H2.
What are the key properties of 4'-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)spiro[1,2-dihydroindene-3,2'-morpholine]?
4'-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)spiro[1,2-dihydroindene-3,2'-morpholine] has a molecular weight of 443.53 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)spiro[1,2-dihydroindene-3,2'-morpholine] is sourced from PubChem (CID 133413392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).