(4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone

C20H24N2O4S2 — CID 18618378

IUPAC(4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone
SMILESO=C(C1CC(S)CN1S(=O)(=O)c1ccc2ccccc2c1)N1CCC(O)CC1
InChIInChI=1S/C20H24N2O4S2/c23-16-7-9-21(10-8-16)20(24)19-12-17(27)13-22(19)28(25,26)18-6-5-14-3-1-2-4-15(14)11-18/h1-6,11,16-17,19,23,27H,7-10,12-13H2
InChIKeyBVHZYIUNVDFFIQ-UHFFFAOYSA-N
MW420.56 g/mol
LogP1.88
Rot. Bonds3

About (4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone

(4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone (PubChem CID 18618378) has the molecular formula C20H24N2O4S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is (4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name(4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone
PubChem CID18618378
Molecular FormulaC20H24N2O4S2
Molecular Weight420.56 g/mol
Exact Mass420.12
IUPAC Name(4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone
SMILESO=C(C1CC(S)CN1S(=O)(=O)c1ccc2ccccc2c1)N1CCC(O)CC1
InChIInChI=1S/C20H24N2O4S2/c23-16-7-9-21(10-8-16)20(24)19-12-17(27)13-22(19)28(25,26)18-6-5-14-3-1-2-4-15(14)11-18/h1-6,11,16-17,19,23,27H,7-10,12-13H2
InChIKeyBVHZYIUNVDFFIQ-UHFFFAOYSA-N
XLogP1.88
TPSA77.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 51.88
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

3,4-dihydro-1H-isoquinolin-2-yl-[(2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 6591452
4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 18618280
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
(2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 59886937
methyl (2S)-3-methyl-2-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]butanoate
CID 86585058
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
(1-methylsulfonylpiperidin-2-yl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 24585778
[(3R)-1-naphthalen-2-ylsulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 124504662
tert-butyl (4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 70002765
5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol
CID 22671912
3-[[(2S,4S)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl]methoxymethyl]benzoic acid
CID 87833216

Frequently Asked Questions

What is the IUPAC name of (4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone?
The IUPAC name of (4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone (CID 18618378) is (4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone.
What is the SMILES notation for (4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone?
The canonical SMILES for (4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone is O=C(C1CC(S)CN1S(=O)(=O)c1ccc2ccccc2c1)N1CCC(O)CC1.
What is the InChIKey of (4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone?
The InChIKey is BVHZYIUNVDFFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S2/c23-16-7-9-21(10-8-16)20(24)19-12-17(27)13-22(19)28(25,26)18-6-5-14-3-1-2-4-15(14)11-18/h1-6,11,16-17,19,23,27H,7-10,12-13H2.
What are the key properties of (4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone?
(4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone has a molecular weight of 420.56 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone is sourced from PubChem (CID 18618378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).