(3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol

C21H21NO4S — CID 69429484

IUPAC(3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol
SMILESO=S(=O)(c1ccc2ccccc2c1)N1C[C@@H](O)C[C@@H]1COc1ccccc1
InChIInChI=1S/C21H21NO4S/c23-19-13-18(15-26-20-8-2-1-3-9-20)22(14-19)27(24,25)21-11-10-16-6-4-5-7-17(16)12-21/h1-12,18-19,23H,13-15H2/t18-,19+/m1/s1
InChIKeyCWDDHOPYEPJHFN-MOPGFXCFSA-N
MW383.47 g/mol
LogP3.04
Rot. Bonds5

About (3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol

(3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol (PubChem CID 69429484) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is (3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol
PubChem CID69429484
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name(3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol
SMILESO=S(=O)(c1ccc2ccccc2c1)N1C[C@@H](O)C[C@@H]1COc1ccccc1
InChIInChI=1S/C21H21NO4S/c23-19-13-18(15-26-20-8-2-1-3-9-20)22(14-19)27(24,25)21-11-10-16-6-4-5-7-17(16)12-21/h1-12,18-19,23H,13-15H2/t18-,19+/m1/s1
InChIKeyCWDDHOPYEPJHFN-MOPGFXCFSA-N
XLogP3.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)methyl]isoindole-1,3-dione
CID 69432044
2-[[(2S,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methyl]isoindole-1,3-dione
CID 69432047
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
tert-butyl (4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 70002765
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]methanol
CID 57063024
(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidine-3-thiol
CID 87831337
3-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid
CID 87833219
3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid
CID 87833216
[(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidin-3-yl] methanesulfonate
CID 90725845
5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol
CID 22671912
1-(4-nitrophenyl)sulfonyl-2-(phenoxymethyl)aziridine
CID 54576608
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methyl methanesulfonate
CID 86584832

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol (CID 69429484) is (3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol is O=S(=O)(c1ccc2ccccc2c1)N1C[C@@H](O)C[C@@H]1COc1ccccc1.
What is the InChIKey of (3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol?
The InChIKey is CWDDHOPYEPJHFN-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H21NO4S/c23-19-13-18(15-26-20-8-2-1-3-9-20)22(14-19)27(24,25)21-11-10-16-6-4-5-7-17(16)12-21/h1-12,18-19,23H,13-15H2/t18-,19+/m1/s1.
What are the key properties of (3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol?
(3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol has a molecular weight of 383.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol is sourced from PubChem (CID 69429484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).