N-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide

C24H28N2O5S — CID 19045542

IUPACN-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
SMILESCC(=O)c1ccc(CCN2CCC3(CC2)CC(=O)c2cc(NS(C)(=O)=O)ccc2O3)cc1
InChIInChI=1S/C24H28N2O5S/c1-17(27)19-5-3-18(4-6-19)9-12-26-13-10-24(11-14-26)16-22(28)21-15-20(25-32(2,29)30)7-8-23(21)31-24/h3-8,15,25H,9-14,16H2,1-2H3
InChIKeyUDJQCBFWMUZRRZ-UHFFFAOYSA-N
MW456.56 g/mol
LogP3.30
Rot. Bonds6

About N-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide

N-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide (PubChem CID 19045542) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is N-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
PubChem CID19045542
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC NameN-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
SMILESCC(=O)c1ccc(CCN2CCC3(CC2)CC(=O)c2cc(NS(C)(=O)=O)ccc2O3)cc1
InChIInChI=1S/C24H28N2O5S/c1-17(27)19-5-3-18(4-6-19)9-12-26-13-10-24(11-14-26)16-22(28)21-15-20(25-32(2,29)30)7-8-23(21)31-24/h3-8,15,25H,9-14,16H2,1-2H3
InChIKeyUDJQCBFWMUZRRZ-UHFFFAOYSA-N
XLogP3.30
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
The IUPAC name of N-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide (CID 19045542) is N-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide.
What is the SMILES notation for N-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
The canonical SMILES for N-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide is CC(=O)c1ccc(CCN2CCC3(CC2)CC(=O)c2cc(NS(C)(=O)=O)ccc2O3)cc1.
What is the InChIKey of N-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
The InChIKey is UDJQCBFWMUZRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-17(27)19-5-3-18(4-6-19)9-12-26-13-10-24(11-14-26)16-22(28)21-15-20(25-32(2,29)30)7-8-23(21)31-24/h3-8,15,25H,9-14,16H2,1-2H3.
What are the key properties of N-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
N-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide has a molecular weight of 456.56 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide is sourced from PubChem (CID 19045542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).