4-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-nitrobenzenesulfonamide

C21H23N3O6S — CID 108774544

IUPAC4-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-nitrobenzenesulfonamide
SMILESCc1ccc2c(c1C)OC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)CC2=O
InChIInChI=1S/C21H23N3O6S/c1-13-3-5-16-19(25)12-21(30-20(16)14(13)2)7-9-23(10-8-21)17-6-4-15(31(22,28)29)11-18(17)24(26)27/h3-6,11H,7-10,12H2,1-2H3,(H2,22,28,29)
InChIKeyLLOICAWELZKHLU-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.86
Rot. Bonds3

About 4-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-nitrobenzenesulfonamide

4-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-nitrobenzenesulfonamide (PubChem CID 108774544) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-nitrobenzenesulfonamide
PubChem CID108774544
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name4-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-nitrobenzenesulfonamide
SMILESCc1ccc2c(c1C)OC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)CC2=O
InChIInChI=1S/C21H23N3O6S/c1-13-3-5-16-19(25)12-21(30-20(16)14(13)2)7-9-23(10-8-21)17-6-4-15(31(22,28)29)11-18(17)24(26)27/h3-6,11H,7-10,12H2,1-2H3,(H2,22,28,29)
InChIKeyLLOICAWELZKHLU-UHFFFAOYSA-N
XLogP2.86
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-nitro-4-(4-oxo-6-propan-2-yloxyspiro[3H-chromene-2,4'-piperidine]-1'-yl)benzenesulfonamide
CID 171358246
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 9111962
1'-(2-chloro-6-methylpyrimidin-4-yl)-7,8-dimethylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108774557
4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 26455707
4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 108773305
3-nitro-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)benzenesulfonamide
CID 108773029
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzenesulfonamide
CID 4841617
6-chloro-5,7-dimethyl-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735366
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818
2-methyl-N-[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]propanamide
CID 55828149

Frequently Asked Questions

What is the IUPAC name of 4-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-nitrobenzenesulfonamide (CID 108774544) is 4-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-nitrobenzenesulfonamide is Cc1ccc2c(c1C)OC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)CC2=O.
What is the InChIKey of 4-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-nitrobenzenesulfonamide?
The InChIKey is LLOICAWELZKHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-13-3-5-16-19(25)12-21(30-20(16)14(13)2)7-9-23(10-8-21)17-6-4-15(31(22,28)29)11-18(17)24(26)27/h3-6,11H,7-10,12H2,1-2H3,(H2,22,28,29).
What are the key properties of 4-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-nitrobenzenesulfonamide?
4-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-nitrobenzenesulfonamide has a molecular weight of 445.50 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 108774544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).