(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidine-3-thiol

C24H27NO3S2 — CID 87831337

IUPAC(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidine-3-thiol
SMILESO=S(=O)(c1ccc2ccccc2c1)N1C[C@@H](S)C[C@H]1COCCCc1ccccc1
InChIInChI=1S/C24H27NO3S2/c26-30(27,24-13-12-20-10-4-5-11-21(20)15-24)25-17-23(29)16-22(25)18-28-14-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-13,15,22-23,29H,6,9,14,16-18H2/t22-,23-/m0/s1
InChIKeyUOWARJUTHDQWBE-GOTSBHOMSA-N
MW441.62 g/mol
LogP4.55
Rot. Bonds8

About (3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidine-3-thiol

(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidine-3-thiol (PubChem CID 87831337) has the molecular formula C24H27NO3S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is (3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidine-3-thiol.

Molecular Properties

Compound Name(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidine-3-thiol
PubChem CID87831337
Molecular FormulaC24H27NO3S2
Molecular Weight441.62 g/mol
Exact Mass441.14
IUPAC Name(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidine-3-thiol
SMILESO=S(=O)(c1ccc2ccccc2c1)N1C[C@@H](S)C[C@H]1COCCCc1ccccc1
InChIInChI=1S/C24H27NO3S2/c26-30(27,24-13-12-20-10-4-5-11-21(20)15-24)25-17-23(29)16-22(25)18-28-14-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-13,15,22-23,29H,6,9,14,16-18H2/t22-,23-/m0/s1
InChIKeyUOWARJUTHDQWBE-GOTSBHOMSA-N
XLogP4.55
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.55
H-Bond Donors ≤ 51
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

[(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidin-3-yl] methanesulfonate
CID 90725845
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
1-naphthalen-2-ylsulfonyl-5-[(2-phenylethylamino)methyl]pyrrolidine-3-thiol
CID 22671709
5-(anilinomethyl)-1-naphthalen-2-ylsulfonylpyrrolidine-3-thiol
CID 22671912
(3S,5R)-1-naphthalen-2-ylsulfonyl-5-(phenoxymethyl)pyrrolidin-3-ol
CID 69429484
1-naphthalen-2-ylsulfonyl-5-[(pyridin-3-ylmethylamino)methyl]pyrrolidine-3-thiol
CID 22671688
(2S,4R)-N'-benzyl-N,N'-dimethyl-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide
CID 59886937
[(2S,4R)-1-naphthalen-2-ylsulfonyl-4-phenylmethoxypyrrolidin-2-yl]methanol
CID 57063024
2-naphthalen-2-ylsulfonyl-3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinoline
CID 142630137
4-[(1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid
CID 18618280
(2S)-1-naphthalen-2-ylsulfonyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
CID 8779741

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidine-3-thiol?
The IUPAC name of (3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidine-3-thiol (CID 87831337) is (3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidine-3-thiol.
What is the SMILES notation for (3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidine-3-thiol?
The canonical SMILES for (3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidine-3-thiol is O=S(=O)(c1ccc2ccccc2c1)N1C[C@@H](S)C[C@H]1COCCCc1ccccc1.
What is the InChIKey of (3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidine-3-thiol?
The InChIKey is UOWARJUTHDQWBE-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H27NO3S2/c26-30(27,24-13-12-20-10-4-5-11-21(20)15-24)25-17-23(29)16-22(25)18-28-14-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-13,15,22-23,29H,6,9,14,16-18H2/t22-,23-/m0/s1.
What are the key properties of (3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidine-3-thiol?
(3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidine-3-thiol has a molecular weight of 441.62 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-naphthalen-2-ylsulfonyl-5-(3-phenylpropoxymethyl)pyrrolidine-3-thiol is sourced from PubChem (CID 87831337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).