(3,4,5-trimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate

C19H21NO7S — CID 162661477

IUPAC(3,4,5-trimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc(OC)c1OC
InChIInChI=1S/C19H21NO7S/c1-24-16-11-14(12-17(25-2)19(16)26-3)27-28(22,23)15-8-6-13(7-9-15)20-10-4-5-18(20)21/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeySNICNHIQNYQZDW-UHFFFAOYSA-N
MW407.44 g/mol
LogP2.61
Rot. Bonds7

About (3,4,5-trimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate

(3,4,5-trimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate (PubChem CID 162661477) has the molecular formula C19H21NO7S and a molecular weight of 407.44 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
PubChem CID162661477
Molecular FormulaC19H21NO7S
Molecular Weight407.44 g/mol
Exact Mass407.10
IUPAC Name(3,4,5-trimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc(OC)c1OC
InChIInChI=1S/C19H21NO7S/c1-24-16-11-14(12-17(25-2)19(16)26-3)27-28(22,23)15-8-6-13(7-9-15)20-10-4-5-18(20)21/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeySNICNHIQNYQZDW-UHFFFAOYSA-N
XLogP2.61
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5-Trimethoxyphenyl) 1-methyl-2,3-dihydroindole-5-sulfonate
CID 10215856
4-Dimethylamino-benzenesulfonic acid 3,4,5-trimethoxy-phenyl ester
CID 22344725
(3,4,5-Trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53361619
(3,4-Dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363681
(3,4,5-Trimethoxyphenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate
CID 53364109
(3,4,5-Trimethoxyphenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53372620
(3,4,5-Trimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
CID 71511831
(3,5-Dimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
CID 71532307
3,4,5-Trimethoxyphenyl 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 71532308
(3,5-Dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 71532309
(3-Methoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 71532355
(3,4-Dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 71532410

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The IUPAC name of (3,4,5-trimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate (CID 162661477) is (3,4,5-trimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate is COc1cc(OS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The InChIKey is SNICNHIQNYQZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7S/c1-24-16-11-14(12-17(25-2)19(16)26-3)27-28(22,23)15-8-6-13(7-9-15)20-10-4-5-18(20)21/h6-9,11-12H,4-5,10H2,1-3H3.
What are the key properties of (3,4,5-trimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
(3,4,5-trimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate has a molecular weight of 407.44 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 162661477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).