4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-sulfinic acid

C24H28N2O4S — CID 66696440

IUPAC4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-sulfinic acid
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(S(=O)O)cc32)cc1
InChIInChI=1S/C24H28N2O4S/c1-3-26(4-2)23(27)18-7-5-17(6-8-18)21-16-24(11-13-25-14-12-24)30-22-10-9-19(31(28)29)15-20(21)22/h5-10,15-16,25H,3-4,11-14H2,1-2H3,(H,28,29)
InChIKeyYXDQNASGBWOATM-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.70
Rot. Bonds5

About 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-sulfinic acid

4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-sulfinic acid (PubChem CID 66696440) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-sulfinic acid.

Molecular Properties

Compound Name4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-sulfinic acid
PubChem CID66696440
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-sulfinic acid
SMILESCCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(S(=O)O)cc32)cc1
InChIInChI=1S/C24H28N2O4S/c1-3-26(4-2)23(27)18-7-5-17(6-8-18)21-16-24(11-13-25-14-12-24)30-22-10-9-19(31(28)29)15-20(21)22/h5-10,15-16,25H,3-4,11-14H2,1-2H3,(H,28,29)
InChIKeyYXDQNASGBWOATM-UHFFFAOYSA-N
XLogP3.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-carboxamide;ethane
CID 143304509
4-[4-(diethylcarbamoyl)phenyl]-N-ethylspiro[chromene-2,4'-piperidine]-6-carboxamide
CID 59674625
4-[4-(diethylcarbamoyl)phenyl]-N,N-di(propan-2-yl)spiro[chromene-2,4'-piperidine]-6-carboxamide
CID 59674341
N,N-diethyl-4-(6'-methylspiro[azepane-4,2'-chromene]-4'-yl)benzamide
CID 59674324
N,N-diethyl-4-(6-heptanoylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
CID 58423588
N,N-diethyl-4-(6-pyridin-3-ylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
CID 59674299
N,N-diethyl-4-(6'-methylsulfonylspiro[azepane-4,2'-chromene]-4'-yl)benzamide
CID 11190573
CID 91318518
CID 91318518
N,N-diethyl-4-(5-methylspiro[chromene-2,4'-piperidine]-4-yl)benzamide
CID 11234697
N,N-diethyl-4-[7-[1-(2-methylpropylamino)ethenyl]spiro[chromene-2,4'-piperidine]-4-yl]benzamide
CID 143642723
4-[4-(diethylcarbamoyl)phenyl]-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-6-sulfonyl chloride;N,N-diethyl-4-[6-methyl-1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]benzamide;N,N-diethyl-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide;N,N-diethyl-4-[1'-(2,2,2-trifluoroacetyl)spiro[chromene-2,4'-piperidine]-4-yl]benzamide
CID 160734923
tert-butyl 6-acetyl-4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 59674511

Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-sulfinic acid?
The IUPAC name of 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-sulfinic acid (CID 66696440) is 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-sulfinic acid.
What is the SMILES notation for 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-sulfinic acid?
The canonical SMILES for 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-sulfinic acid is CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccc(S(=O)O)cc32)cc1.
What is the InChIKey of 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-sulfinic acid?
The InChIKey is YXDQNASGBWOATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-3-26(4-2)23(27)18-7-5-17(6-8-18)21-16-24(11-13-25-14-12-24)30-22-10-9-19(31(28)29)15-20(21)22/h5-10,15-16,25H,3-4,11-14H2,1-2H3,(H,28,29).
What are the key properties of 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-sulfinic acid?
4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-sulfinic acid has a molecular weight of 440.57 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylcarbamoyl)phenyl]spiro[chromene-2,4'-piperidine]-6-sulfinic acid is sourced from PubChem (CID 66696440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).