3-[(3-tert-butylphenyl)methylsulfonyl]-2H-pyrrole

C15H19NO2S — CID 159710549

IUPAC3-[(3-tert-butylphenyl)methylsulfonyl]-2H-pyrrole
SMILESCC(C)(C)c1cccc(CS(=O)(=O)C2=CC=NC2)c1
InChIInChI=1S/C15H19NO2S/c1-15(2,3)13-6-4-5-12(9-13)11-19(17,18)14-7-8-16-10-14/h4-9H,10-11H2,1-3H3
InChIKeyQZLMCMZBGSEWBE-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.87
Rot. Bonds3

About 3-[(3-tert-butylphenyl)methylsulfonyl]-2H-pyrrole

3-[(3-tert-butylphenyl)methylsulfonyl]-2H-pyrrole (PubChem CID 159710549) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[(3-tert-butylphenyl)methylsulfonyl]-2H-pyrrole.

Molecular Properties

Compound Name3-[(3-tert-butylphenyl)methylsulfonyl]-2H-pyrrole
PubChem CID159710549
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name3-[(3-tert-butylphenyl)methylsulfonyl]-2H-pyrrole
SMILESCC(C)(C)c1cccc(CS(=O)(=O)C2=CC=NC2)c1
InChIInChI=1S/C15H19NO2S/c1-15(2,3)13-6-4-5-12(9-13)11-19(17,18)14-7-8-16-10-14/h4-9H,10-11H2,1-3H3
InChIKeyQZLMCMZBGSEWBE-UHFFFAOYSA-N
XLogP2.87
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethylsulfonyl-2H-pyrrole
CID 175382509
(3-tert-butylphenyl)methanesulfonamide
CID 58532418
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CID 54005410
[3-(2-methylsulfonylpropan-2-yl)phenyl]methanamine
CID 115036313
2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide
CID 19837719
[3-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]methanamine
CID 115044421
1-[(4-chlorophenyl)sulfonylmethyl]-3-(trifluoromethyl)benzene
CID 2803725
1-tert-butyl-3-[1-(3-tert-butylphenyl)propan-2-yl]benzene
CID 101326643
alumane;1,3-ditert-butylbenzene
CID 174392215
1-[3-(2-fluoropropan-2-yl)phenyl]propan-2-one
CID 84665532
3-[(3-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81190113
1-(3-tert-butylphenyl)-3-methyl-3-propylsulfonylbutan-2-one
CID 58287690

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butylphenyl)methylsulfonyl]-2H-pyrrole?
The IUPAC name of 3-[(3-tert-butylphenyl)methylsulfonyl]-2H-pyrrole (CID 159710549) is 3-[(3-tert-butylphenyl)methylsulfonyl]-2H-pyrrole.
What is the SMILES notation for 3-[(3-tert-butylphenyl)methylsulfonyl]-2H-pyrrole?
The canonical SMILES for 3-[(3-tert-butylphenyl)methylsulfonyl]-2H-pyrrole is CC(C)(C)c1cccc(CS(=O)(=O)C2=CC=NC2)c1.
What is the InChIKey of 3-[(3-tert-butylphenyl)methylsulfonyl]-2H-pyrrole?
The InChIKey is QZLMCMZBGSEWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-15(2,3)13-6-4-5-12(9-13)11-19(17,18)14-7-8-16-10-14/h4-9H,10-11H2,1-3H3.
What are the key properties of 3-[(3-tert-butylphenyl)methylsulfonyl]-2H-pyrrole?
3-[(3-tert-butylphenyl)methylsulfonyl]-2H-pyrrole has a molecular weight of 277.39 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butylphenyl)methylsulfonyl]-2H-pyrrole is sourced from PubChem (CID 159710549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).