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

C23H26N2O2S2 — CID 22671709

IUPAC1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CC(S)CC1CNCCc1ccccc1
InChIInChI=1S/C23H26N2O2S2/c26-29(27,23-11-10-19-8-4-5-9-20(19)14-23)25-17-22(28)15-21(25)16-24-13-12-18-6-2-1-3-7-18/h1-11,14,21-22,24,28H,12-13,15-17H2
InChIKeyTYQYABPVJHOLIC-UHFFFAOYSA-N
MW426.61 g/mol
LogP3.73
Rot. Bonds7

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

1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol (PubChem CID 22671709) has the molecular formula C23H26N2O2S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol.

Molecular Properties

Compound Name1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol
PubChem CID22671709
Molecular FormulaC23H26N2O2S2
Molecular Weight426.61 g/mol
Exact Mass426.14
IUPAC Name1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CC(S)CC1CNCCc1ccccc1
InChIInChI=1S/C23H26N2O2S2/c26-29(27,23-11-10-19-8-4-5-9-20(19)14-23)25-17-22(28)15-21(25)16-24-13-12-18-6-2-1-3-7-18/h1-11,14,21-22,24,28H,12-13,15-17H2
InChIKeyTYQYABPVJHOLIC-UHFFFAOYSA-N
XLogP3.73
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol
CID 22671912
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
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
(2R)-1-naphthalen-2-ylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 8779427
4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 18618280
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]methanol
CID 57063024
(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid
CID 87884483
1-[[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]-3-phenylurea
CID 87884537
ethyl 2-[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]acetate
CID 56994672

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol?
The IUPAC name of 1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol (CID 22671709) is 1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol.
What is the SMILES notation for 1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol?
The canonical SMILES for 1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol is O=S(=O)(c1ccc2ccccc2c1)N1CC(S)CC1CNCCc1ccccc1.
What is the InChIKey of 1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol?
The InChIKey is TYQYABPVJHOLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S2/c26-29(27,23-11-10-19-8-4-5-9-20(19)14-23)25-17-22(28)15-21(25)16-24-13-12-18-6-2-1-3-7-18/h1-11,14,21-22,24,28H,12-13,15-17H2.
What are the key properties of 1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol?
1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol has a molecular weight of 426.61 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol is sourced from PubChem (CID 22671709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).