6-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4-tetrahydropyridine;hydrochloride

C19H25ClN2O3S — CID 67838534

IUPAC6-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4-tetrahydropyridine;hydrochloride
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2ccc(CC3=CCCCN3)[nH]2)c1.Cl
InChIInChI=1S/C19H24N2O3S.ClH/c1-3-25(22,23)16-8-10-19(24-2)17(13-16)18-9-7-15(21-18)12-14-6-4-5-11-20-14;/h6-10,13,20-21H,3-5,11-12H2,1-2H3;1H
InChIKeyCHLNKIASISZFKI-UHFFFAOYSA-N
MW396.94 g/mol
LogP3.72
Rot. Bonds6

About 6-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4-tetrahydropyridine;hydrochloride

6-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4-tetrahydropyridine;hydrochloride (PubChem CID 67838534) has the molecular formula C19H25ClN2O3S and a molecular weight of 396.94 g/mol. Its IUPAC name is 6-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4-tetrahydropyridine;hydrochloride.

Molecular Properties

Compound Name6-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4-tetrahydropyridine;hydrochloride
PubChem CID67838534
Molecular FormulaC19H25ClN2O3S
Molecular Weight396.94 g/mol
Exact Mass396.13
IUPAC Name6-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4-tetrahydropyridine;hydrochloride
SMILESCCS(=O)(=O)c1ccc(OC)c(-c2ccc(CC3=CCCCN3)[nH]2)c1.Cl
InChIInChI=1S/C19H24N2O3S.ClH/c1-3-25(22,23)16-8-10-19(24-2)17(13-16)18-9-7-15(21-18)12-14-6-4-5-11-20-14;/h6-10,13,20-21H,3-5,11-12H2,1-2H3;1H
InChIKeyCHLNKIASISZFKI-UHFFFAOYSA-N
XLogP3.72
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4-tetrahydropyridine;hydrochloride?
The IUPAC name of 6-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4-tetrahydropyridine;hydrochloride (CID 67838534) is 6-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4-tetrahydropyridine;hydrochloride.
What is the SMILES notation for 6-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4-tetrahydropyridine;hydrochloride?
The canonical SMILES for 6-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4-tetrahydropyridine;hydrochloride is CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CC3=CCCCN3)[nH]2)c1.Cl.
What is the InChIKey of 6-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4-tetrahydropyridine;hydrochloride?
The InChIKey is CHLNKIASISZFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S.ClH/c1-3-25(22,23)16-8-10-19(24-2)17(13-16)18-9-7-15(21-18)12-14-6-4-5-11-20-14;/h6-10,13,20-21H,3-5,11-12H2,1-2H3;1H.
What are the key properties of 6-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4-tetrahydropyridine;hydrochloride?
6-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4-tetrahydropyridine;hydrochloride has a molecular weight of 396.94 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-1,2,3,4-tetrahydropyridine;hydrochloride is sourced from PubChem (CID 67838534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).