1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]azocane;hydrochloride

C21H31ClN2O3S — CID 22403144

IUPAC1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]azocane;hydrochloride
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCCC3)[nH]2)c1.Cl
InChIInChI=1S/C21H30N2O3S.ClH/c1-3-27(24,25)18-10-12-21(26-2)19(15-18)20-11-9-17(22-20)16-23-13-7-5-4-6-8-14-23;/h9-12,15,22H,3-8,13-14,16H2,1-2H3;1H
InChIKeyWAJAQJWNPBUREA-UHFFFAOYSA-N
MW427.01 g/mol
LogP4.67
Rot. Bonds6

About 1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]azocane;hydrochloride

1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]azocane;hydrochloride (PubChem CID 22403144) has the molecular formula C21H31ClN2O3S and a molecular weight of 427.01 g/mol. Its IUPAC name is 1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]azocane;hydrochloride.

Molecular Properties

Compound Name1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]azocane;hydrochloride
PubChem CID22403144
Molecular FormulaC21H31ClN2O3S
Molecular Weight427.01 g/mol
Exact Mass426.17
IUPAC Name1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]azocane;hydrochloride
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCCC3)[nH]2)c1.Cl
InChIInChI=1S/C21H30N2O3S.ClH/c1-3-27(24,25)18-10-12-21(26-2)19(15-18)20-11-9-17(22-20)16-23-13-7-5-4-6-8-14-23;/h9-12,15,22H,3-8,13-14,16H2,1-2H3;1H
InChIKeyWAJAQJWNPBUREA-UHFFFAOYSA-N
XLogP4.67
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.01
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-[5-(benzenesulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]piperidine;oxalic acid;hydrate
CID 67619008
(2S)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine
CID 54310445
6-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4-tetrahydropyridine;hydrochloride
CID 67838534
1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine
CID 22403097
(1R,4aR)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;hydrochloride
CID 22861501
N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
CID 54506120
1-benzyl-N-ethyl-N-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]cycloheptan-1-amine
CID 67717703
(2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane
CID 67618035
1-[[5-(3,5-dichloro-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]piperidine
CID 22403022
N-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
CID 67760655
1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole
CID 67760867
1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole
CID 67778968

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]azocane;hydrochloride?
The IUPAC name of 1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]azocane;hydrochloride (CID 22403144) is 1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]azocane;hydrochloride.
What is the SMILES notation for 1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]azocane;hydrochloride?
The canonical SMILES for 1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]azocane;hydrochloride is CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCCCC3)[nH]2)c1.Cl.
What is the InChIKey of 1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]azocane;hydrochloride?
The InChIKey is WAJAQJWNPBUREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S.ClH/c1-3-27(24,25)18-10-12-21(26-2)19(15-18)20-11-9-17(22-20)16-23-13-7-5-4-6-8-14-23;/h9-12,15,22H,3-8,13-14,16H2,1-2H3;1H.
What are the key properties of 1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]azocane;hydrochloride?
1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]azocane;hydrochloride has a molecular weight of 427.01 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]azocane;hydrochloride is sourced from PubChem (CID 22403144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).