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

C23H23NO5S2 — CID 87833219

IUPAC3-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid
SMILESO=C(O)c1cccc(COCC2CC(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)
InChIKeyFUUAYGBFYLSKAQ-UHFFFAOYSA-N
MW457.57 g/mol
LogP3.82
Rot. Bonds7

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

3-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid (PubChem CID 87833219) has the molecular formula C23H23NO5S2 and a molecular weight of 457.57 g/mol. Its IUPAC name is 3-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid
PubChem CID87833219
Molecular FormulaC23H23NO5S2
Molecular Weight457.57 g/mol
Exact Mass457.10
IUPAC Name3-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid
SMILESO=C(O)c1cccc(COCC2CC(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)
InChIKeyFUUAYGBFYLSKAQ-UHFFFAOYSA-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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Related Compounds

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)pyrrolidine-3-thiol
CID 87831337
4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 18618280
1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol
CID 22671709
5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol
CID 22671912
2-naphthalen-2-ylsulfonyl-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline
CID 142630137
(3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol
CID 69429484
(2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 59886937
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]methanol
CID 57063024
1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea
CID 87884537
(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid
CID 87884483
1-naphthalen-2-ylsulfonyl-5-[(pyridin-3-ylmethylamino)methyl]pyrrolidine-3-thiol
CID 22671688

Frequently Asked Questions

What is the IUPAC name of 3-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid?
The IUPAC name of 3-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid (CID 87833219) is 3-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid.
What is the SMILES notation for 3-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid?
The canonical SMILES for 3-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid is O=C(O)c1cccc(COCC2CC(S)CN2S(=O)(=O)c2ccc3ccccc3c2)c1.
What is the InChIKey of 3-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid?
The InChIKey is FUUAYGBFYLSKAQ-UHFFFAOYSA-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).
What are the key properties of 3-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid?
3-[(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-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid is sourced from PubChem (CID 87833219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).