1-naphthalen-2-ylsulfonyl-5-[(pyridin-3-ylmethylamino)methyl]pyrrolidine-3-thiol

C21H23N3O2S2 — CID 22671688

IUPAC1-naphthalen-2-ylsulfonyl-5-[(pyridin-3-ylmethylamino)methyl]pyrrolidine-3-thiol
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CC(S)CC1CNCc1cccnc1
InChIInChI=1S/C21H23N3O2S2/c25-28(26,21-8-7-17-5-1-2-6-18(17)10-21)24-15-20(27)11-19(24)14-23-13-16-4-3-9-22-12-16/h1-10,12,19-20,23,27H,11,13-15H2
InChIKeyVPNICSTYRDFPOL-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.09
Rot. Bonds6

About 1-naphthalen-2-ylsulfonyl-5-[(pyridin-3-ylmethylamino)methyl]pyrrolidine-3-thiol

1-naphthalen-2-ylsulfonyl-5-[(pyridin-3-ylmethylamino)methyl]pyrrolidine-3-thiol (PubChem CID 22671688) has the molecular formula C21H23N3O2S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-naphthalen-2-ylsulfonyl-5-[(pyridin-3-ylmethylamino)methyl]pyrrolidine-3-thiol.

Molecular Properties

Compound Name1-naphthalen-2-ylsulfonyl-5-[(pyridin-3-ylmethylamino)methyl]pyrrolidine-3-thiol
PubChem CID22671688
Molecular FormulaC21H23N3O2S2
Molecular Weight413.57 g/mol
Exact Mass413.12
IUPAC Name1-naphthalen-2-ylsulfonyl-5-[(pyridin-3-ylmethylamino)methyl]pyrrolidine-3-thiol
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CC(S)CC1CNCc1cccnc1
InChIInChI=1S/C21H23N3O2S2/c25-28(26,21-8-7-17-5-1-2-6-18(17)10-21)24-15-20(27)11-19(24)14-23-13-16-4-3-9-22-12-16/h1-10,12,19-20,23,27H,11,13-15H2
InChIKeyVPNICSTYRDFPOL-UHFFFAOYSA-N
XLogP3.09
TPSA62.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.09
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

1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol
CID 22671709
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
3-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methoxymethyl]benzoic acid
CID 87833219
(2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 59886937
4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 18618280
(4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone
CID 18618378
8-naphthalen-2-ylsulfonyl-3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octane
CID 121186274
(3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol
CID 69429484
[(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

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-ylsulfonyl-5-[(pyridin-3-ylmethylamino)methyl]pyrrolidine-3-thiol?
The IUPAC name of 1-naphthalen-2-ylsulfonyl-5-[(pyridin-3-ylmethylamino)methyl]pyrrolidine-3-thiol (CID 22671688) is 1-naphthalen-2-ylsulfonyl-5-[(pyridin-3-ylmethylamino)methyl]pyrrolidine-3-thiol.
What is the SMILES notation for 1-naphthalen-2-ylsulfonyl-5-[(pyridin-3-ylmethylamino)methyl]pyrrolidine-3-thiol?
The canonical SMILES for 1-naphthalen-2-ylsulfonyl-5-[(pyridin-3-ylmethylamino)methyl]pyrrolidine-3-thiol is O=S(=O)(c1ccc2ccccc2c1)N1CC(S)CC1CNCc1cccnc1.
What is the InChIKey of 1-naphthalen-2-ylsulfonyl-5-[(pyridin-3-ylmethylamino)methyl]pyrrolidine-3-thiol?
The InChIKey is VPNICSTYRDFPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S2/c25-28(26,21-8-7-17-5-1-2-6-18(17)10-21)24-15-20(27)11-19(24)14-23-13-16-4-3-9-22-12-16/h1-10,12,19-20,23,27H,11,13-15H2.
What are the key properties of 1-naphthalen-2-ylsulfonyl-5-[(pyridin-3-ylmethylamino)methyl]pyrrolidine-3-thiol?
1-naphthalen-2-ylsulfonyl-5-[(pyridin-3-ylmethylamino)methyl]pyrrolidine-3-thiol has a molecular weight of 413.57 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-ylsulfonyl-5-[(pyridin-3-ylmethylamino)methyl]pyrrolidine-3-thiol is sourced from PubChem (CID 22671688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).