N-[4-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride

C24H33ClN2O5S2 — CID 22154220

IUPACN-[4-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride
SMILESCS(=O)(=O)N(c1ccc(C2CCN(CCC3CCOc4ccccc43)CC2)cc1)S(C)(=O)=O.Cl
InChIInChI=1S/C24H32N2O5S2.ClH/c1-32(27,28)26(33(2,29)30)22-9-7-19(8-10-22)20-11-15-25(16-12-20)17-13-21-14-18-31-24-6-4-3-5-23(21)24;/h3-10,20-21H,11-18H2,1-2H3;1H
InChIKeyFLUNHBKOTANTFQ-UHFFFAOYSA-N
MW529.12 g/mol
LogP3.97
Rot. Bonds7

About N-[4-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride

N-[4-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride (PubChem CID 22154220) has the molecular formula C24H33ClN2O5S2 and a molecular weight of 529.12 g/mol. Its IUPAC name is N-[4-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride
PubChem CID22154220
Molecular FormulaC24H33ClN2O5S2
Molecular Weight529.12 g/mol
Exact Mass528.15
IUPAC NameN-[4-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride
SMILESCS(=O)(=O)N(c1ccc(C2CCN(CCC3CCOc4ccccc43)CC2)cc1)S(C)(=O)=O.Cl
InChIInChI=1S/C24H32N2O5S2.ClH/c1-32(27,28)26(33(2,29)30)22-9-7-19(8-10-22)20-11-15-25(16-12-20)17-13-21-14-18-31-24-6-4-3-5-23(21)24;/h3-10,20-21H,11-18H2,1-2H3;1H
InChIKeyFLUNHBKOTANTFQ-UHFFFAOYSA-N
XLogP3.97
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.12
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenol;hydrobromide
CID 70360222
4-[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]phenol
CID 22154312
1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]-4-(3,5-dimethoxyphenyl)piperazine
CID 22154243
1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidine;4-fluorophenol
CID 142283431
1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]methyl]-4-propylpiperazine
CID 124881489
2-(3,4-dihydro-2H-chromen-4-yl)ethanamine;hydrochloride
CID 175798234
[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-pyridin-3-ylmethanone;hydrate;dihydrochloride
CID 19829443
[4-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperazin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 22154223
1-ethyl-4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]ethyl]-3,4-dihydro-2H-quinoline
CID 18986558
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
5-(3,4-dihydro-2H-chromen-4-yl)pentan-2-ol
CID 104771921
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-methylsulfonylpiperidin-4-amine
CID 75428071

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride?
The IUPAC name of N-[4-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride (CID 22154220) is N-[4-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride is CS(=O)(=O)N(c1ccc(C2CCN(CCC3CCOc4ccccc43)CC2)cc1)S(C)(=O)=O.Cl.
What is the InChIKey of N-[4-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride?
The InChIKey is FLUNHBKOTANTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5S2.ClH/c1-32(27,28)26(33(2,29)30)22-9-7-19(8-10-22)20-11-15-25(16-12-20)17-13-21-14-18-31-24-6-4-3-5-23(21)24;/h3-10,20-21H,11-18H2,1-2H3;1H.
What are the key properties of N-[4-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride?
N-[4-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride has a molecular weight of 529.12 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[2-(3,4-dihydro-2H-chromen-4-yl)ethyl]piperidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide;hydrochloride is sourced from PubChem (CID 22154220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).