5-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,2,3,6-tetrahydropyridine

C16H18N2O2S — CID 164584549

IUPAC5-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,2,3,6-tetrahydropyridine
SMILESCc1ccc(S(=O)(=O)n2cccc2C2=CCCNC2)cc1
InChIInChI=1S/C16H18N2O2S/c1-13-6-8-15(9-7-13)21(19,20)18-11-3-5-16(18)14-4-2-10-17-12-14/h3-9,11,17H,2,10,12H2,1H3
InChIKeyJKTISKRUOXVEHV-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.41
Rot. Bonds3

About 5-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,2,3,6-tetrahydropyridine

5-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,2,3,6-tetrahydropyridine (PubChem CID 164584549) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 5-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name5-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,2,3,6-tetrahydropyridine
PubChem CID164584549
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name5-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,2,3,6-tetrahydropyridine
SMILESCc1ccc(S(=O)(=O)n2cccc2C2=CCCNC2)cc1
InChIInChI=1S/C16H18N2O2S/c1-13-6-8-15(9-7-13)21(19,20)18-11-3-5-16(18)14-4-2-10-17-12-14/h3-9,11,17H,2,10,12H2,1H3
InChIKeyJKTISKRUOXVEHV-UHFFFAOYSA-N
XLogP2.41
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 839845
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102520229
2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde
CID 89416848
5-methyl-1-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 82247239
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520
1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
CID 12641448
2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43598098
2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid
CID 13167607

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 5-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,2,3,6-tetrahydropyridine (CID 164584549) is 5-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 5-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 5-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,2,3,6-tetrahydropyridine is Cc1ccc(S(=O)(=O)n2cccc2C2=CCCNC2)cc1.
What is the InChIKey of 5-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,2,3,6-tetrahydropyridine?
The InChIKey is JKTISKRUOXVEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-13-6-8-15(9-7-13)21(19,20)18-11-3-5-16(18)14-4-2-10-17-12-14/h3-9,11,17H,2,10,12H2,1H3.
What are the key properties of 5-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,2,3,6-tetrahydropyridine?
5-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,2,3,6-tetrahydropyridine has a molecular weight of 302.40 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 164584549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).