4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid

C21H22N2O6S — CID 87410394

IUPAC4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
SMILESCc1ccc(S(=O)(=O)ON=C2CC3(CCN(C(=O)O)CC3)Oc3ccccc32)cc1
InChIInChI=1S/C21H22N2O6S/c1-15-6-8-16(9-7-15)30(26,27)29-22-18-14-21(10-12-23(13-11-21)20(24)25)28-19-5-3-2-4-17(18)19/h2-9H,10-14H2,1H3,(H,24,25)
InChIKeyMPAVQYFVLGRLRN-UHFFFAOYSA-N
MW430.48 g/mol
LogP3.40
Rot. Bonds3

About 4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid

4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid (PubChem CID 87410394) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
PubChem CID87410394
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
SMILESCc1ccc(S(=O)(=O)ON=C2CC3(CCN(C(=O)O)CC3)Oc3ccccc32)cc1
InChIInChI=1S/C21H22N2O6S/c1-15-6-8-16(9-7-15)30(26,27)29-22-18-14-21(10-12-23(13-11-21)20(24)25)28-19-5-3-2-4-17(18)19/h2-9H,10-14H2,1H3,(H,24,25)
InChIKeyMPAVQYFVLGRLRN-UHFFFAOYSA-N
XLogP3.40
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of 4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid (CID 87410394) is 4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for 4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid is Cc1ccc(S(=O)(=O)ON=C2CC3(CCN(C(=O)O)CC3)Oc3ccccc32)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid?
The InChIKey is MPAVQYFVLGRLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-15-6-8-16(9-7-15)30(26,27)29-22-18-14-21(10-12-23(13-11-21)20(24)25)28-19-5-3-2-4-17(18)19/h2-9H,10-14H2,1H3,(H,24,25).
What are the key properties of 4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid?
4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid has a molecular weight of 430.48 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 87410394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).