5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol

C21H22N2O2S2 — CID 22671912

IUPAC5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CC(S)CC1CNc1ccccc1
InChIInChI=1S/C21H22N2O2S2/c24-27(25,21-11-10-16-6-4-5-7-17(16)12-21)23-15-20(26)13-19(23)14-22-18-8-2-1-3-9-18/h1-12,19-20,22,26H,13-15H2
InChIKeyCRNZCTJMXABIOO-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.01
Rot. Bonds5

About 5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol

5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol (PubChem CID 22671912) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol.

Molecular Properties

Compound Name5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol
PubChem CID22671912
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC Name5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CC(S)CC1CNc1ccccc1
InChIInChI=1S/C21H22N2O2S2/c24-27(25,21-11-10-16-6-4-5-7-17(16)12-21)23-15-20(26)13-19(23)14-22-18-8-2-1-3-9-18/h1-12,19-20,22,26H,13-15H2
InChIKeyCRNZCTJMXABIOO-UHFFFAOYSA-N
XLogP4.01
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
1-naphthalen-2-ylsulfonyl-5-[(pyridin-3-ylmethylamino)methyl]pyrrolidine-3-thiol
CID 22671688
(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-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea
CID 87884537
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)-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
(3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol
CID 69429484
(4-hydroxypiperidin-1-yl)-(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidin-2-yl)methanone
CID 18618378
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-tritylsulfanylpyrrolidin-2-yl]methanamine
CID 23519861

Frequently Asked Questions

What is the IUPAC name of 5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol?
The IUPAC name of 5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol (CID 22671912) is 5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol.
What is the SMILES notation for 5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol?
The canonical SMILES for 5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol is O=S(=O)(c1ccc2ccccc2c1)N1CC(S)CC1CNc1ccccc1.
What is the InChIKey of 5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol?
The InChIKey is CRNZCTJMXABIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c24-27(25,21-11-10-16-6-4-5-7-17(16)12-21)23-15-20(26)13-19(23)14-22-18-8-2-1-3-9-18/h1-12,19-20,22,26H,13-15H2.
What are the key properties of 5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol?
5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol has a molecular weight of 398.55 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol is sourced from PubChem (CID 22671912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).