N-[4-(ethylamino)-1'-hexylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;dihydrochloride

C22H39Cl2N3O3S — CID 19045551

IUPACN-[4-(ethylamino)-1'-hexylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;dihydrochloride
SMILESCCCCCCN1CCC2(CC1)CC(NCC)c1cc(NS(C)(=O)=O)ccc1O2.Cl.Cl
InChIInChI=1S/C22H37N3O3S.2ClH/c1-4-6-7-8-13-25-14-11-22(12-15-25)17-20(23-5-2)19-16-18(24-29(3,26)27)9-10-21(19)28-22;;/h9-10,16,20,23-24H,4-8,11-15,17H2,1-3H3;2*1H
InChIKeyRUMWAUBAKIZQJC-UHFFFAOYSA-N
MW496.55 g/mol
LogP4.75
Rot. Bonds9

About N-[4-(ethylamino)-1'-hexylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;dihydrochloride

N-[4-(ethylamino)-1'-hexylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;dihydrochloride (PubChem CID 19045551) has the molecular formula C22H39Cl2N3O3S and a molecular weight of 496.55 g/mol. Its IUPAC name is N-[4-(ethylamino)-1'-hexylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-(ethylamino)-1'-hexylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;dihydrochloride
PubChem CID19045551
Molecular FormulaC22H39Cl2N3O3S
Molecular Weight496.55 g/mol
Exact Mass495.21
IUPAC NameN-[4-(ethylamino)-1'-hexylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;dihydrochloride
SMILESCCCCCCN1CCC2(CC1)CC(NCC)c1cc(NS(C)(=O)=O)ccc1O2.Cl.Cl
InChIInChI=1S/C22H37N3O3S.2ClH/c1-4-6-7-8-13-25-14-11-22(12-15-25)17-20(23-5-2)19-16-18(24-29(3,26)27)9-10-21(19)28-22;;/h9-10,16,20,23-24H,4-8,11-15,17H2,1-3H3;2*1H
InChIKeyRUMWAUBAKIZQJC-UHFFFAOYSA-N
XLogP4.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1'-hexyl-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl)methanesulfonamide
CID 19045333
6-bromo-N,1'-diethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine
CID 114713417
N-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]methanesulfonamide;hydrochloride
CID 67705404
N-ethyl-1'-methylspiro[3,4-dihydrochromene-2,3'-pyrrolidine]-4-amine
CID 114712287
N-methyl-1'-propylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine
CID 114711983
N-[(4S)-4-hydroxy-1'-(1,2,3,4-tetrahydronaphthalen-2-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride
CID 67705328
N-[1'-[2-(4-acetylphenyl)ethyl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide
CID 19045542
6-chloro-N-ethylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-amine
CID 114711307
N-[(4R)-1'-[(2R)-6-(aminomethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;hydrochloride
CID 138394867
6-bromo-N-ethyl-4'-methoxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 114713357
N-[(4S)-1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-6-(methanesulfonamido)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-3-hydroxybutanamide
CID 67705298
N-butyl-6-methylspiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-amine
CID 82462871

Frequently Asked Questions

What is the IUPAC name of N-[4-(ethylamino)-1'-hexylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;dihydrochloride?
The IUPAC name of N-[4-(ethylamino)-1'-hexylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;dihydrochloride (CID 19045551) is N-[4-(ethylamino)-1'-hexylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;dihydrochloride.
What is the SMILES notation for N-[4-(ethylamino)-1'-hexylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;dihydrochloride?
The canonical SMILES for N-[4-(ethylamino)-1'-hexylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;dihydrochloride is CCCCCCN1CCC2(CC1)CC(NCC)c1cc(NS(C)(=O)=O)ccc1O2.Cl.Cl.
What is the InChIKey of N-[4-(ethylamino)-1'-hexylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;dihydrochloride?
The InChIKey is RUMWAUBAKIZQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O3S.2ClH/c1-4-6-7-8-13-25-14-11-22(12-15-25)17-20(23-5-2)19-16-18(24-29(3,26)27)9-10-21(19)28-22;;/h9-10,16,20,23-24H,4-8,11-15,17H2,1-3H3;2*1H.
What are the key properties of N-[4-(ethylamino)-1'-hexylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;dihydrochloride?
N-[4-(ethylamino)-1'-hexylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;dihydrochloride has a molecular weight of 496.55 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(ethylamino)-1'-hexylspiro[3,4-dihydrochromene-2,4'-piperidine]-6-yl]methanesulfonamide;dihydrochloride is sourced from PubChem (CID 19045551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).