3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid

C23H23NO5S2 — CID 87833216

IUPAC3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid
SMILESO=C(O)c1cccc(COC[C@@H]2C[C@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C23H23NO5S2/c25-23(26)19-7-3-4-16(10-19)14-29-15-20-12-21(30)13-24(20)31(27,28)22-9-8-17-5-1-2-6-18(17)11-22/h1-11,20-21,30H,12-15H2,(H,25,26)/t20-,21-/m0/s1
InChIKeyFUUAYGBFYLSKAQ-SFTDATJTSA-N
MW457.57 g/mol
LogP3.82
Rot. Bonds7

About 3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid

3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid (PubChem CID 87833216) has the molecular formula C23H23NO5S2 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid
PubChem CID87833216
Molecular FormulaC23H23NO5S2
Molecular Weight457.57 g/mol
Exact Mass457.10
IUPAC Name3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid
SMILESO=C(O)c1cccc(COC[C@@H]2C[C@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)c1
InChIInChI=1S/C23H23NO5S2/c25-23(26)19-7-3-4-16(10-19)14-29-15-20-12-21(30)13-24(20)31(27,28)22-9-8-17-5-1-2-6-18(17)11-22/h1-11,20-21,30H,12-15H2,(H,25,26)/t20-,21-/m0/s1
InChIKeyFUUAYGBFYLSKAQ-SFTDATJTSA-N
XLogP3.82
TPSA83.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid?
The IUPAC name of 3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid (CID 87833216) is 3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid is O=C(O)c1cccc(COC[C@@H]2C[C@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of 3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid?
The InChIKey is FUUAYGBFYLSKAQ-SFTDATJTSA-N. The full InChI is InChI=1S/C23H23NO5S2/c25-23(26)19-7-3-4-16(10-19)14-29-15-20-12-21(30)13-24(20)31(27,28)22-9-8-17-5-1-2-6-18(17)11-22/h1-11,20-21,30H,12-15H2,(H,25,26)/t20-,21-/m0/s1.
What are the key properties of 3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid?
3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid has a molecular weight of 457.57 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 87833216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).