(2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate

C20H23NO4S — CID 60591526

IUPAC(2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESCc1cc(N2CCCC2=O)ccc1S(=O)(=O)Oc1c(C)ccc(C)c1C
InChIInChI=1S/C20H23NO4S/c1-13-7-8-14(2)20(16(13)4)25-26(23,24)18-10-9-17(12-15(18)3)21-11-5-6-19(21)22/h7-10,12H,5-6,11H2,1-4H3
InChIKeyCXNJNFOZUJPQRM-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.81
Rot. Bonds4

About (2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate

(2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate (PubChem CID 60591526) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
PubChem CID60591526
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESCc1cc(N2CCCC2=O)ccc1S(=O)(=O)Oc1c(C)ccc(C)c1C
InChIInChI=1S/C20H23NO4S/c1-13-7-8-14(2)20(16(13)4)25-26(23,24)18-10-9-17(12-15(18)3)21-11-5-6-19(21)22/h7-10,12H,5-6,11H2,1-4H3
InChIKeyCXNJNFOZUJPQRM-UHFFFAOYSA-N
XLogP3.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

naphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 52769070
(4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 52769081
N-cyclopentyl-2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 47081376
1-(3-iodo-4-methylphenyl)pyrrolidin-2-one
CID 70646399
N-(2-chloro-4-methoxyphenyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 86858451
2-methyl-4-(2-oxopyrrolidin-1-yl)-N-phenyl-N-propan-2-ylbenzenesulfonamide
CID 56541173
(2,3,6-trimethylphenyl) 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
CID 26691155
1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 70195701
N-(2-ethoxyphenyl)-2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 86848405
methyl (2S)-3-hydroxy-2-[[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate
CID 75443856
N-[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-2-methyl-5-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 98137630
2-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 51126451

Frequently Asked Questions

What is the IUPAC name of (2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The IUPAC name of (2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate (CID 60591526) is (2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The canonical SMILES for (2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate is Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)Oc1c(C)ccc(C)c1C.
What is the InChIKey of (2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The InChIKey is CXNJNFOZUJPQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-13-7-8-14(2)20(16(13)4)25-26(23,24)18-10-9-17(12-15(18)3)21-11-5-6-19(21)22/h7-10,12H,5-6,11H2,1-4H3.
What are the key properties of (2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
(2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate has a molecular weight of 373.47 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 60591526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).