(2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole

C16H23NO2S — CID 100960703

IUPAC(2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole
SMILESCCC[C@@H]1C=C(C)[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO2S/c1-5-6-15-11-13(3)14(4)17(15)20(18,19)16-9-7-12(2)8-10-16/h7-11,14-15H,5-6H2,1-4H3/t14-,15-/m1/s1
InChIKeyPVFYGCNQCSVUOV-HUUCEWRRSA-N
MW293.43 g/mol
LogP3.50
Rot. Bonds4

About (2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole

(2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole (PubChem CID 100960703) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is (2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name(2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole
PubChem CID100960703
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name(2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole
SMILESCCC[C@@H]1C=C(C)[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO2S/c1-5-6-15-11-13(3)14(4)17(15)20(18,19)16-9-7-12(2)8-10-16/h7-11,14-15H,5-6H2,1-4H3/t14-,15-/m1/s1
InChIKeyPVFYGCNQCSVUOV-HUUCEWRRSA-N
XLogP3.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-1-(4-methylphenyl)sulfonyl-2,3-dipropylaziridine
CID 127259597
(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-propylaziridine
CID 7173720
(2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole-3-carboxylic acid
CID 6610111
[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methanol
CID 11334708
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
methyl (2R,6S)-4-hydroxy-6-methyl-1-(4-methylphenyl)sulfonyl-2-propyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 102519096
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
(2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16656251
2-[(2R,3R)-3-ethyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanol
CID 102091018
(2S,3R)-N,N-dimethoxy-1-(4-methylphenyl)sulfonyl-3-propylaziridine-2-carboxamide
CID 11221560
1-butyl-2-(4-methylphenyl)sulfonyl-3-propyldiaziridine
CID 162400285

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole?
The IUPAC name of (2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole (CID 100960703) is (2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole.
What is the SMILES notation for (2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole?
The canonical SMILES for (2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole is CCC[C@@H]1C=C(C)[C@@H](C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole?
The InChIKey is PVFYGCNQCSVUOV-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-5-6-15-11-13(3)14(4)17(15)20(18,19)16-9-7-12(2)8-10-16/h7-11,14-15H,5-6H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of (2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole?
(2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole has a molecular weight of 293.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2,3-dimethyl-1-(4-methylphenyl)sulfonyl-5-propyl-2,5-dihydropyrrole is sourced from PubChem (CID 100960703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).