2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol

C35H33NO3S2 — CID 69433592

IUPAC2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol
SMILESO=S(=O)(c1ccc2ccccc2c1)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1CCO
InChIInChI=1S/C35H33NO3S2/c37-23-22-32-25-33(26-36(32)41(38,39)34-21-20-27-12-10-11-13-28(27)24-34)40-35(29-14-4-1-5-15-29,30-16-6-2-7-17-30)31-18-8-3-9-19-31/h1-21,24,32-33,37H,22-23,25-26H2/t32-,33-/m1/s1
InChIKeyZZOJGAONSSMNKB-CZNDPXEESA-N
MW579.79 g/mol
LogP7.08
Rot. Bonds9

About 2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol

2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol (PubChem CID 69433592) has the molecular formula C35H33NO3S2 and a molecular weight of 579.79 g/mol. Its IUPAC name is 2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol
PubChem CID69433592
Molecular FormulaC35H33NO3S2
Molecular Weight579.79 g/mol
Exact Mass579.19
IUPAC Name2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol
SMILESO=S(=O)(c1ccc2ccccc2c1)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1CCO
InChIInChI=1S/C35H33NO3S2/c37-23-22-32-25-33(26-36(32)41(38,39)34-21-20-27-12-10-11-13-28(27)24-34)40-35(29-14-4-1-5-15-29,30-16-6-2-7-17-30)31-18-8-3-9-19-31/h1-21,24,32-33,37H,22-23,25-26H2/t32-,33-/m1/s1
InChIKeyZZOJGAONSSMNKB-CZNDPXEESA-N
XLogP7.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.79
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine
CID 23519861
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate
CID 86584832
tert-butyl 3-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carbonyl]amino]propanoate
CID 70001493
(2S,4R)-N-benzyl-N-(2-cyanoethyl)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidine-2-carboxamide
CID 70002482
3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid
CID 70000245
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]methanol
CID 57063024
(3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol
CID 69429484
S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate
CID 141072281
1-[5-methyl-1-[2-[(2S,4R)-1-methylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethyl]triazol-4-yl]ethanone
CID 69432332
5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol
CID 22671912
(2S)-1-naphthalen-2-ylsulfonyl-3-oxopyrrolidine-2-carboxylic acid
CID 70400393
6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid
CID 69429564

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol?
The IUPAC name of 2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol (CID 69433592) is 2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol.
What is the SMILES notation for 2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol?
The canonical SMILES for 2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol is O=S(=O)(c1ccc2ccccc2c1)N1C[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H]1CCO.
What is the InChIKey of 2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol?
The InChIKey is ZZOJGAONSSMNKB-CZNDPXEESA-N. The full InChI is InChI=1S/C35H33NO3S2/c37-23-22-32-25-33(26-36(32)41(38,39)34-21-20-27-12-10-11-13-28(27)24-34)40-35(29-14-4-1-5-15-29,30-16-6-2-7-17-30)31-18-8-3-9-19-31/h1-21,24,32-33,37H,22-23,25-26H2/t32-,33-/m1/s1.
What are the key properties of 2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol?
2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol has a molecular weight of 579.79 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]ethanol is sourced from PubChem (CID 69433592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).