3-nitro-4-(4-oxo-6-propan-2-yloxyspiro[3H-chromene-2,4'-piperidine]-1'-yl)benzenesulfonamide

C22H25N3O7S — CID 171358246

IUPAC3-nitro-4-(4-oxo-6-propan-2-yloxyspiro[3H-chromene-2,4'-piperidine]-1'-yl)benzenesulfonamide
SMILESCC(C)Oc1ccc2c(c1)C(=O)CC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)O2
InChIInChI=1S/C22H25N3O7S/c1-14(2)31-15-3-6-21-17(11-15)20(26)13-22(32-21)7-9-24(10-8-22)18-5-4-16(33(23,29)30)12-19(18)25(27)28/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,23,29,30)
InChIKeyPPBVLCXRMSVIEI-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.03
Rot. Bonds5

About 3-nitro-4-(4-oxo-6-propan-2-yloxyspiro[3H-chromene-2,4'-piperidine]-1'-yl)benzenesulfonamide

3-nitro-4-(4-oxo-6-propan-2-yloxyspiro[3H-chromene-2,4'-piperidine]-1'-yl)benzenesulfonamide (PubChem CID 171358246) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is 3-nitro-4-(4-oxo-6-propan-2-yloxyspiro[3H-chromene-2,4'-piperidine]-1'-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-4-(4-oxo-6-propan-2-yloxyspiro[3H-chromene-2,4'-piperidine]-1'-yl)benzenesulfonamide
PubChem CID171358246
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name3-nitro-4-(4-oxo-6-propan-2-yloxyspiro[3H-chromene-2,4'-piperidine]-1'-yl)benzenesulfonamide
SMILESCC(C)Oc1ccc2c(c1)C(=O)CC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)O2
InChIInChI=1S/C22H25N3O7S/c1-14(2)31-15-3-6-21-17(11-15)20(26)13-22(32-21)7-9-24(10-8-22)18-5-4-16(33(23,29)30)12-19(18)25(27)28/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,23,29,30)
InChIKeyPPBVLCXRMSVIEI-UHFFFAOYSA-N
XLogP3.03
TPSA142.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-(7,8-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-3-nitrobenzenesulfonamide
CID 108774544
6-methoxy-1'-(3-nitro-4-pyrrolidin-1-ylbenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746395
2-methyl-N-[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]propanamide
CID 55828149
3-nitro-4-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)benzenesulfonamide
CID 108773029
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818
4-nitro-3-propan-2-yloxybenzenesulfonamide
CID 83012857
6-methoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108746420
6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
CID 67468525
N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide
CID 55828579
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 9111962
1'-(6-chloro-5-nitropyrimidin-4-yl)-6-methoxyspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 108778720
N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 108742981

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(4-oxo-6-propan-2-yloxyspiro[3H-chromene-2,4'-piperidine]-1'-yl)benzenesulfonamide?
The IUPAC name of 3-nitro-4-(4-oxo-6-propan-2-yloxyspiro[3H-chromene-2,4'-piperidine]-1'-yl)benzenesulfonamide (CID 171358246) is 3-nitro-4-(4-oxo-6-propan-2-yloxyspiro[3H-chromene-2,4'-piperidine]-1'-yl)benzenesulfonamide.
What is the SMILES notation for 3-nitro-4-(4-oxo-6-propan-2-yloxyspiro[3H-chromene-2,4'-piperidine]-1'-yl)benzenesulfonamide?
The canonical SMILES for 3-nitro-4-(4-oxo-6-propan-2-yloxyspiro[3H-chromene-2,4'-piperidine]-1'-yl)benzenesulfonamide is CC(C)Oc1ccc2c(c1)C(=O)CC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)O2.
What is the InChIKey of 3-nitro-4-(4-oxo-6-propan-2-yloxyspiro[3H-chromene-2,4'-piperidine]-1'-yl)benzenesulfonamide?
The InChIKey is PPBVLCXRMSVIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-14(2)31-15-3-6-21-17(11-15)20(26)13-22(32-21)7-9-24(10-8-22)18-5-4-16(33(23,29)30)12-19(18)25(27)28/h3-6,11-12,14H,7-10,13H2,1-2H3,(H2,23,29,30).
What are the key properties of 3-nitro-4-(4-oxo-6-propan-2-yloxyspiro[3H-chromene-2,4'-piperidine]-1'-yl)benzenesulfonamide?
3-nitro-4-(4-oxo-6-propan-2-yloxyspiro[3H-chromene-2,4'-piperidine]-1'-yl)benzenesulfonamide has a molecular weight of 475.52 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(4-oxo-6-propan-2-yloxyspiro[3H-chromene-2,4'-piperidine]-1'-yl)benzenesulfonamide is sourced from PubChem (CID 171358246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).