N-[3-methyl-4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide

C22H27N3O4S — CID 19045243

IUPACN-[3-methyl-4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
SMILESCC1C(=O)c2cc(NS(C)(=O)=O)ccc2OC12CCN(CCc1ccccn1)CC2
InChIInChI=1S/C22H27N3O4S/c1-16-21(26)19-15-18(24-30(2,27)28)6-7-20(19)29-22(16)9-13-25(14-10-22)12-8-17-5-3-4-11-23-17/h3-7,11,15-16,24H,8-10,12-14H2,1-2H3
InChIKeyPCFKUHXGBBVEMR-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.74
Rot. Bonds5

About N-[3-methyl-4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide

N-[3-methyl-4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide (PubChem CID 19045243) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[3-methyl-4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-methyl-4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
PubChem CID19045243
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[3-methyl-4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
SMILESCC1C(=O)c2cc(NS(C)(=O)=O)ccc2OC12CCN(CCc1ccccn1)CC2
InChIInChI=1S/C22H27N3O4S/c1-16-21(26)19-15-18(24-30(2,27)28)6-7-20(19)29-22(16)9-13-25(14-10-22)12-8-17-5-3-4-11-23-17/h3-7,11,15-16,24H,8-10,12-14H2,1-2H3
InChIKeyPCFKUHXGBBVEMR-UHFFFAOYSA-N
XLogP2.74
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
The IUPAC name of N-[3-methyl-4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide (CID 19045243) is N-[3-methyl-4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide.
What is the SMILES notation for N-[3-methyl-4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
The canonical SMILES for N-[3-methyl-4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide is CC1C(=O)c2cc(NS(C)(=O)=O)ccc2OC12CCN(CCc1ccccn1)CC2.
What is the InChIKey of N-[3-methyl-4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
The InChIKey is PCFKUHXGBBVEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-16-21(26)19-15-18(24-30(2,27)28)6-7-20(19)29-22(16)9-13-25(14-10-22)12-8-17-5-3-4-11-23-17/h3-7,11,15-16,24H,8-10,12-14H2,1-2H3.
What are the key properties of N-[3-methyl-4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide?
N-[3-methyl-4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide has a molecular weight of 429.54 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide is sourced from PubChem (CID 19045243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).