4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol

C22H21NO4S — CID 171916059

IUPAC4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol
SMILESO=S(=O)(c1ccccc1-c1ccc(O)cc1)N1CC[C@@H](Oc2ccccc2)C1
InChIInChI=1S/C22H21NO4S/c24-18-12-10-17(11-13-18)21-8-4-5-9-22(21)28(25,26)23-15-14-20(16-23)27-19-6-2-1-3-7-19/h1-13,20,24H,14-16H2/t20-/m1/s1
InChIKeyZTIMDSGJHOECAQ-HXUWFJFHSA-N
MW395.48 g/mol
LogP3.90
Rot. Bonds5

About 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol

4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol (PubChem CID 171916059) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol.

Molecular Properties

Compound Name4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol
PubChem CID171916059
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol
SMILESO=S(=O)(c1ccccc1-c1ccc(O)cc1)N1CC[C@@H](Oc2ccccc2)C1
InChIInChI=1S/C22H21NO4S/c24-18-12-10-17(11-13-18)21-8-4-5-9-22(21)28(25,26)23-15-14-20(16-23)27-19-6-2-1-3-7-19/h1-13,20,24H,14-16H2/t20-/m1/s1
InChIKeyZTIMDSGJHOECAQ-HXUWFJFHSA-N
XLogP3.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(4-fluorophenoxy)-1-(2-methylsulfonylphenyl)sulfonylpyrrolidine
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1-(2-phenylphenyl)sulfonylpyrrolidine
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1-[4-[4-(2-methylsulfonylphenyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
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1-(4-fluoro-2-methylphenyl)sulfonyl-3-phenoxypiperidine
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N-hydroxy-2-[3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzamide;molecular hydrogen
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3-(cyclopropylmethyl)-1-(2-phenylphenyl)sulfonylazetidine
CID 166372762
4-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]oxypyridine
CID 122256039
2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylbenzoic acid
CID 20613333
3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461752
1-[1-(2-phenylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984251
ethyl N-[1-(2-phenylphenyl)sulfonylpiperidin-3-yl]carbamate
CID 55915043
1,6-dimethyl-4-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxypyridin-2-one
CID 99991423

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol?
The IUPAC name of 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol (CID 171916059) is 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol.
What is the SMILES notation for 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol?
The canonical SMILES for 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol is O=S(=O)(c1ccccc1-c1ccc(O)cc1)N1CC[C@@H](Oc2ccccc2)C1.
What is the InChIKey of 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol?
The InChIKey is ZTIMDSGJHOECAQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21NO4S/c24-18-12-10-17(11-13-18)21-8-4-5-9-22(21)28(25,26)23-15-14-20(16-23)27-19-6-2-1-3-7-19/h1-13,20,24H,14-16H2/t20-/m1/s1.
What are the key properties of 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol?
4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol has a molecular weight of 395.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-3-phenoxypyrrolidin-1-yl]sulfonylphenyl]phenol is sourced from PubChem (CID 171916059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).