(2R)-1-[4-[2-(4-phenoxy-2-propylphenoxy)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

C28H31NO6S2 — CID 10218262

IUPAC(2R)-1-[4-[2-(4-phenoxy-2-propylphenoxy)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCSc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C28H31NO6S2/c1-2-7-21-20-23(35-22-8-4-3-5-9-22)11-16-27(21)34-18-19-36-24-12-14-25(15-13-24)37(32,33)29-17-6-10-26(29)28(30)31/h3-5,8-9,11-16,20,26H,2,6-7,10,17-19H2,1H3,(H,30,31)/t26-/m1/s1
InChIKeyKVLLJFQXVOZBEZ-AREMUKBSSA-N
MW541.69 g/mol
LogP5.84
Rot. Bonds12

About (2R)-1-[4-[2-(4-phenoxy-2-propylphenoxy)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2R)-1-[4-[2-(4-phenoxy-2-propylphenoxy)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 10218262) has the molecular formula C28H31NO6S2 and a molecular weight of 541.69 g/mol. Its IUPAC name is (2R)-1-[4-[2-(4-phenoxy-2-propylphenoxy)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-[2-(4-phenoxy-2-propylphenoxy)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID10218262
Molecular FormulaC28H31NO6S2
Molecular Weight541.69 g/mol
Exact Mass541.16
IUPAC Name(2R)-1-[4-[2-(4-phenoxy-2-propylphenoxy)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCSc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C28H31NO6S2/c1-2-7-21-20-23(35-22-8-4-3-5-9-22)11-16-27(21)34-18-19-36-24-12-14-25(15-13-24)37(32,33)29-17-6-10-26(29)28(30)31/h3-5,8-9,11-16,20,26H,2,6-7,10,17-19H2,1H3,(H,30,31)/t26-/m1/s1
InChIKeyKVLLJFQXVOZBEZ-AREMUKBSSA-N
XLogP5.84
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
CID 69352510
[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate
CID 69353836
1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237854
(2R)-1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923299
2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid
CID 59263291
1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 21090658
1-(3-ethoxyphenyl)sulfonylpiperidine-2-carboxylic acid
CID 120728800
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2215364
1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237853
1-(benzenesulfonyl)-N-[(3-propoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 70941063
(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11784077
ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22458966

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-(4-phenoxy-2-propylphenoxy)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-[2-(4-phenoxy-2-propylphenoxy)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 10218262) is (2R)-1-[4-[2-(4-phenoxy-2-propylphenoxy)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-[2-(4-phenoxy-2-propylphenoxy)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-[2-(4-phenoxy-2-propylphenoxy)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is CCCc1cc(Oc2ccccc2)ccc1OCCSc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2R)-1-[4-[2-(4-phenoxy-2-propylphenoxy)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is KVLLJFQXVOZBEZ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31NO6S2/c1-2-7-21-20-23(35-22-8-4-3-5-9-22)11-16-27(21)34-18-19-36-24-12-14-25(15-13-24)37(32,33)29-17-6-10-26(29)28(30)31/h3-5,8-9,11-16,20,26H,2,6-7,10,17-19H2,1H3,(H,30,31)/t26-/m1/s1.
What are the key properties of (2R)-1-[4-[2-(4-phenoxy-2-propylphenoxy)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2R)-1-[4-[2-(4-phenoxy-2-propylphenoxy)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 541.69 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-(4-phenoxy-2-propylphenoxy)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10218262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).