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

C21H28ClN3O5S — CID 52940505

IUPACN-[4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrate;hydrochloride
SMILESCS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccn3)CC1)O2.Cl.O
InChIInChI=1S/C21H25N3O4S.ClH.H2O/c1-29(26,27)23-17-5-6-20-18(14-17)19(25)15-21(28-20)8-12-24(13-9-21)11-7-16-4-2-3-10-22-16;;/h2-6,10,14,23H,7-9,11-13,15H2,1H3;1H;1H2
InChIKeyQBVBTGXBVDCIHL-UHFFFAOYSA-N
MW469.99 g/mol
LogP2.09
Rot. Bonds5

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

N-[4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrate;hydrochloride (PubChem CID 52940505) has the molecular formula C21H28ClN3O5S and a molecular weight of 469.99 g/mol. Its IUPAC name is N-[4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrate;hydrochloride.

Molecular Properties

Compound NameN-[4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrate;hydrochloride
PubChem CID52940505
Molecular FormulaC21H28ClN3O5S
Molecular Weight469.99 g/mol
Exact Mass469.14
IUPAC NameN-[4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrate;hydrochloride
SMILESCS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccn3)CC1)O2.Cl.O
InChIInChI=1S/C21H25N3O4S.ClH.H2O/c1-29(26,27)23-17-5-6-20-18(14-17)19(25)15-21(28-20)8-12-24(13-9-21)11-7-16-4-2-3-10-22-16;;/h2-6,10,14,23H,7-9,11-13,15H2,1H3;1H;1H2
InChIKeyQBVBTGXBVDCIHL-UHFFFAOYSA-N
XLogP2.09
TPSA120.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrate;hydrochloride?
The IUPAC name of N-[4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrate;hydrochloride (CID 52940505) is N-[4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrate;hydrochloride.
What is the SMILES notation for N-[4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrate;hydrochloride?
The canonical SMILES for N-[4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrate;hydrochloride is CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccn3)CC1)O2.Cl.O.
What is the InChIKey of N-[4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrate;hydrochloride?
The InChIKey is QBVBTGXBVDCIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S.ClH.H2O/c1-29(26,27)23-17-5-6-20-18(14-17)19(25)15-21(28-20)8-12-24(13-9-21)11-7-16-4-2-3-10-22-16;;/h2-6,10,14,23H,7-9,11-13,15H2,1H3;1H;1H2.
What are the key properties of N-[4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrate;hydrochloride?
N-[4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrate;hydrochloride has a molecular weight of 469.99 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-1'-(2-pyridin-2-ylethyl)spiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrate;hydrochloride is sourced from PubChem (CID 52940505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).