1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine

C25H30N2O3S — CID 22403097

IUPAC1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2ccc(C3CCCCN3Cc3ccccc3)[nH]2)c1
InChIInChI=1S/C25H30N2O3S/c1-3-31(28,29)20-12-15-25(30-2)21(17-20)22-13-14-23(26-22)24-11-7-8-16-27(24)18-19-9-5-4-6-10-19/h4-6,9-10,12-15,17,24,26H,3,7-8,11,16,18H2,1-2H3
InChIKeyGJZCKQHKGDTGOQ-UHFFFAOYSA-N
MW438.59 g/mol
LogP5.21
Rot. Bonds7

About 1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine

1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine (PubChem CID 22403097) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine.

Molecular Properties

Compound Name1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine
PubChem CID22403097
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2ccc(C3CCCCN3Cc3ccccc3)[nH]2)c1
InChIInChI=1S/C25H30N2O3S/c1-3-31(28,29)20-12-15-25(30-2)21(17-20)22-13-14-23(26-22)24-11-7-8-16-27(24)18-19-9-5-4-6-10-19/h4-6,9-10,12-15,17,24,26H,3,7-8,11,16,18H2,1-2H3
InChIKeyGJZCKQHKGDTGOQ-UHFFFAOYSA-N
XLogP5.21
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine
CID 54310445
(2R)-1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-phenylpiperidine
CID 54310446
N,N-diethyl-4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
CID 54506120
(2R)-1-[[5-[5-(azetidin-1-ylsulfonyl)-2-methoxyphenyl]-1H-pyrrol-2-yl]methyl]-2-phenylazepane
CID 67618035
N-benzyl-N-ethyl-4-methoxy-3-[5-[[(2S)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
CID 67760655
N-benzyl-4-methoxy-N-methyl-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide;oxalic acid
CID 67779485
1-benzyl-2-(2,5-dimethoxyphenyl)piperidine
CID 102544473
1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]azocane;hydrochloride
CID 22403144
1-[4-methoxy-3-[5-[(2-phenylazepan-1-yl)methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole
CID 67778968
1-[4-methoxy-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]phenyl]sulfonyl-2,3-dihydroindole
CID 67760867
1-benzyl-N-ethyl-N-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]cycloheptan-1-amine
CID 67717703
4-methoxy-N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-[5-[[(2R)-2-phenylazepan-1-yl]methyl]-1H-pyrrol-2-yl]benzenesulfonamide
CID 67762890

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine?
The IUPAC name of 1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine (CID 22403097) is 1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine.
What is the SMILES notation for 1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine?
The canonical SMILES for 1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine is CCS(=O)(=O)c1ccc(OC)c(-c2ccc(C3CCCCN3Cc3ccccc3)[nH]2)c1.
What is the InChIKey of 1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine?
The InChIKey is GJZCKQHKGDTGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-3-31(28,29)20-12-15-25(30-2)21(17-20)22-13-14-23(26-22)24-11-7-8-16-27(24)18-19-9-5-4-6-10-19/h4-6,9-10,12-15,17,24,26H,3,7-8,11,16,18H2,1-2H3.
What are the key properties of 1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine?
1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine has a molecular weight of 438.59 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]piperidine is sourced from PubChem (CID 22403097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).