[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate

C32H39NO8S — CID 69352510

IUPAC[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(S(=O)(=O)N2CCC[C@H]2OC(=O)O)cc1CCC
InChIInChI=1S/C32H39NO8S/c1-3-10-24-22-27(40-26-12-6-5-7-13-26)15-17-29(24)38-20-9-21-39-30-18-16-28(23-25(30)11-4-2)42(36,37)33-19-8-14-31(33)41-32(34)35/h5-7,12-13,15-18,22-23,31H,3-4,8-11,14,19-21H2,1-2H3,(H,34,35)/t31-/m1/s1
InChIKeyHWZSUSQKOMIKPY-WJOKGBTCSA-N
MW597.73 g/mol
LogP7.04
Rot. Bonds15

About [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate

[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate (PubChem CID 69352510) has the molecular formula C32H39NO8S and a molecular weight of 597.73 g/mol. Its IUPAC name is [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
PubChem CID69352510
Molecular FormulaC32H39NO8S
Molecular Weight597.73 g/mol
Exact Mass597.24
IUPAC Name[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(S(=O)(=O)N2CCC[C@H]2OC(=O)O)cc1CCC
InChIInChI=1S/C32H39NO8S/c1-3-10-24-22-27(40-26-12-6-5-7-13-26)15-17-29(24)38-20-9-21-39-30-18-16-28(23-25(30)11-4-2)42(36,37)33-19-8-14-31(33)41-32(34)35/h5-7,12-13,15-18,22-23,31H,3-4,8-11,14,19-21H2,1-2H3,(H,34,35)/t31-/m1/s1
InChIKeyHWZSUSQKOMIKPY-WJOKGBTCSA-N
XLogP7.04
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.73
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]phenyl]sulfonylazetidin-2-yl] hydrogen carbonate
CID 69353836
(2R)-1-[4-[2-(4-phenoxy-2-propylphenoxy)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 10218262
2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid
CID 59263291
ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22458966
methyl 2-hydroxy-2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22459050
methyl 3-(5-phenoxy-2-propoxyphenyl)propanoate
CID 82552125
4-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]-1,3-thiazolidine
CID 141010292
S-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate
CID 142034748
[(2S)-1-(4-propoxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79028252
1-[4-(2-phenoxyethoxy)-3-propylphenyl]ethanone
CID 126558424
4-[3-(2-propylphenoxy)propoxy]benzenesulfonamide
CID 69222529
5-[4-[3-[4-(4-cyclopentylphenoxy)-2-propylphenoxy]propoxy]phenyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 91932576

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The IUPAC name of [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate (CID 69352510) is [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate.
What is the SMILES notation for [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The canonical SMILES for [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate is CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(S(=O)(=O)N2CCC[C@H]2OC(=O)O)cc1CCC.
What is the InChIKey of [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
The InChIKey is HWZSUSQKOMIKPY-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H39NO8S/c1-3-10-24-22-27(40-26-12-6-5-7-13-26)15-17-29(24)38-20-9-21-39-30-18-16-28(23-25(30)11-4-2)42(36,37)33-19-8-14-31(33)41-32(34)35/h5-7,12-13,15-18,22-23,31H,3-4,8-11,14,19-21H2,1-2H3,(H,34,35)/t31-/m1/s1.
What are the key properties of [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate?
[(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate has a molecular weight of 597.73 g/mol, XLogP of 7.04, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]-3-propylphenyl]sulfonylpyrrolidin-2-yl] hydrogen carbonate is sourced from PubChem (CID 69352510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).