3-methoxy-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-2,5-dihydropyrrole

C15H21NO3S — CID 135038496

IUPAC3-methoxy-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-2,5-dihydropyrrole
SMILESCOC1=CCN(S(=O)(=O)c2ccc(C)cc2)C1C(C)C
InChIInChI=1S/C15H21NO3S/c1-11(2)15-14(19-4)9-10-16(15)20(17,18)13-7-5-12(3)6-8-13/h5-9,11,15H,10H2,1-4H3
InChIKeyMYCJSGUFKILIFH-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.55
Rot. Bonds4

About 3-methoxy-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-2,5-dihydropyrrole

3-methoxy-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-2,5-dihydropyrrole (PubChem CID 135038496) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-methoxy-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-2,5-dihydropyrrole.

Molecular Properties

Compound Name3-methoxy-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-2,5-dihydropyrrole
PubChem CID135038496
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-methoxy-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-2,5-dihydropyrrole
SMILESCOC1=CCN(S(=O)(=O)c2ccc(C)cc2)C1C(C)C
InChIInChI=1S/C15H21NO3S/c1-11(2)15-14(19-4)9-10-16(15)20(17,18)13-7-5-12(3)6-8-13/h5-9,11,15H,10H2,1-4H3
InChIKeyMYCJSGUFKILIFH-UHFFFAOYSA-N
XLogP2.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-2,5-dihydropyrrole?
The IUPAC name of 3-methoxy-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-2,5-dihydropyrrole (CID 135038496) is 3-methoxy-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-2,5-dihydropyrrole.
What is the SMILES notation for 3-methoxy-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-2,5-dihydropyrrole?
The canonical SMILES for 3-methoxy-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-2,5-dihydropyrrole is COC1=CCN(S(=O)(=O)c2ccc(C)cc2)C1C(C)C.
What is the InChIKey of 3-methoxy-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-2,5-dihydropyrrole?
The InChIKey is MYCJSGUFKILIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(2)15-14(19-4)9-10-16(15)20(17,18)13-7-5-12(3)6-8-13/h5-9,11,15H,10H2,1-4H3.
What are the key properties of 3-methoxy-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-2,5-dihydropyrrole?
3-methoxy-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-2,5-dihydropyrrole has a molecular weight of 295.40 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(4-methylphenyl)sulfonyl-2-propan-2-yl-2,5-dihydropyrrole is sourced from PubChem (CID 135038496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).