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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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).