oxalic acid;N-[4-[2-(4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl)ethyl]phenyl]methanesulfonamide

C24H28N2O8S — CID 19045416

IUPACoxalic acid;N-[4-[2-(4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl)ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CCN2CCCC3(CC(=O)c4ccccc4O3)C2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H26N2O4S.C2H2O4/c1-29(26,27)23-18-9-7-17(8-10-18)11-14-24-13-4-12-22(16-24)15-20(25)19-5-2-3-6-21(19)28-22;3-1(4)2(5)6/h2-3,5-10,23H,4,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyIQXLMMNIHOFKBR-UHFFFAOYSA-N
MW504.56 g/mol
LogP2.26
Rot. Bonds5

About oxalic acid;N-[4-[2-(4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl)ethyl]phenyl]methanesulfonamide

oxalic acid;N-[4-[2-(4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl)ethyl]phenyl]methanesulfonamide (PubChem CID 19045416) has the molecular formula C24H28N2O8S and a molecular weight of 504.56 g/mol. Its IUPAC name is oxalic acid;N-[4-[2-(4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl)ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Nameoxalic acid;N-[4-[2-(4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl)ethyl]phenyl]methanesulfonamide
PubChem CID19045416
Molecular FormulaC24H28N2O8S
Molecular Weight504.56 g/mol
Exact Mass504.16
IUPAC Nameoxalic acid;N-[4-[2-(4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl)ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CCN2CCCC3(CC(=O)c4ccccc4O3)C2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H26N2O4S.C2H2O4/c1-29(26,27)23-18-9-7-17(8-10-18)11-14-24-13-4-12-22(16-24)15-20(25)19-5-2-3-6-21(19)28-22;3-1(4)2(5)6/h2-3,5-10,23H,4,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyIQXLMMNIHOFKBR-UHFFFAOYSA-N
XLogP2.26
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
CID 19045542
N-[1'-[2-(4-nitrophenyl)ethyl]spiro[3H-1-benzofuran-2,3'-piperidine]-5-yl]methanesulfonamide
CID 19045434
N-[4-hydroxyimino-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
CID 86746769
2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid
CID 164694844
1'-benzylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 130157727
methyl (E)-3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,3'-pyrrolidine]-6-yl]prop-2-enoate
CID 67071414
N-benzyl-2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetamide
CID 164696517
N-benzyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxamide
CID 90586068
N-[1'-[2-(2,1,3-benzothiadiazol-5-yl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride
CID 19045495
3-[4-oxo-1'-(2-phenylethyl)spiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221147
N-(1'-hexyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)methanesulfonamide
CID 19045333
N-[1'-[2-(4-amino-3-nitrophenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
CID 19045446

Frequently Asked Questions

What is the IUPAC name of oxalic acid;N-[4-[2-(4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl)ethyl]phenyl]methanesulfonamide?
The IUPAC name of oxalic acid;N-[4-[2-(4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl)ethyl]phenyl]methanesulfonamide (CID 19045416) is oxalic acid;N-[4-[2-(4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl)ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for oxalic acid;N-[4-[2-(4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl)ethyl]phenyl]methanesulfonamide?
The canonical SMILES for oxalic acid;N-[4-[2-(4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl)ethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(CCN2CCCC3(CC(=O)c4ccccc4O3)C2)cc1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;N-[4-[2-(4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl)ethyl]phenyl]methanesulfonamide?
The InChIKey is IQXLMMNIHOFKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S.C2H2O4/c1-29(26,27)23-18-9-7-17(8-10-18)11-14-24-13-4-12-22(16-24)15-20(25)19-5-2-3-6-21(19)28-22;3-1(4)2(5)6/h2-3,5-10,23H,4,11-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;N-[4-[2-(4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl)ethyl]phenyl]methanesulfonamide?
oxalic acid;N-[4-[2-(4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl)ethyl]phenyl]methanesulfonamide has a molecular weight of 504.56 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;N-[4-[2-(4-oxospiro[3H-chromene-2,3'-piperidine]-1'-yl)ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 19045416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).