2-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)-1-(4-methylphenyl)sulfonylpyrrole

C18H21NO3S — CID 154711375

IUPAC2-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)-1-(4-methylphenyl)sulfonylpyrrole
SMILESCC1=C(C)CC(c2cccn2S(=O)(=O)c2ccc(C)cc2)OC1
InChIInChI=1S/C18H21NO3S/c1-13-6-8-16(9-7-13)23(20,21)19-10-4-5-17(19)18-11-14(2)15(3)12-22-18/h4-10,18H,11-12H2,1-3H3
InChIKeyBJQKMCCTVOXGSO-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.83
Rot. Bonds3

About 2-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)-1-(4-methylphenyl)sulfonylpyrrole

2-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)-1-(4-methylphenyl)sulfonylpyrrole (PubChem CID 154711375) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)-1-(4-methylphenyl)sulfonylpyrrole.

Molecular Properties

Compound Name2-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)-1-(4-methylphenyl)sulfonylpyrrole
PubChem CID154711375
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)-1-(4-methylphenyl)sulfonylpyrrole
SMILESCC1=C(C)CC(c2cccn2S(=O)(=O)c2ccc(C)cc2)OC1
InChIInChI=1S/C18H21NO3S/c1-13-6-8-16(9-7-13)23(20,21)19-10-4-5-17(19)18-11-14(2)15(3)12-22-18/h4-10,18H,11-12H2,1-3H3
InChIKeyBJQKMCCTVOXGSO-UHFFFAOYSA-N
XLogP3.83
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)-1-(4-methylphenyl)sulfonylpyrrole?
The IUPAC name of 2-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)-1-(4-methylphenyl)sulfonylpyrrole (CID 154711375) is 2-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)-1-(4-methylphenyl)sulfonylpyrrole.
What is the SMILES notation for 2-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)-1-(4-methylphenyl)sulfonylpyrrole?
The canonical SMILES for 2-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)-1-(4-methylphenyl)sulfonylpyrrole is CC1=C(C)CC(c2cccn2S(=O)(=O)c2ccc(C)cc2)OC1.
What is the InChIKey of 2-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)-1-(4-methylphenyl)sulfonylpyrrole?
The InChIKey is BJQKMCCTVOXGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-13-6-8-16(9-7-13)23(20,21)19-10-4-5-17(19)18-11-14(2)15(3)12-22-18/h4-10,18H,11-12H2,1-3H3.
What are the key properties of 2-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)-1-(4-methylphenyl)sulfonylpyrrole?
2-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)-1-(4-methylphenyl)sulfonylpyrrole has a molecular weight of 331.44 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethyl-3,6-dihydro-2H-pyran-2-yl)-1-(4-methylphenyl)sulfonylpyrrole is sourced from PubChem (CID 154711375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).