(3R)-1-[4-(4-piperidin-1-ylbut-2-ynoxy)phenyl]sulfonylpyrrolidine-3-thiol

C19H26N2O3S2 — CID 25138246

IUPAC(3R)-1-[4-(4-piperidin-1-ylbut-2-ynoxy)phenyl]sulfonylpyrrolidine-3-thiol
SMILESO=S(=O)(c1ccc(OCC#CCN2CCCCC2)cc1)N1CC[C@@H](S)C1
InChIInChI=1S/C19H26N2O3S2/c22-26(23,21-14-10-18(25)16-21)19-8-6-17(7-9-19)24-15-5-4-13-20-11-2-1-3-12-20/h6-9,18,25H,1-3,10-16H2/t18-/m1/s1
InChIKeyWQXRLQZSXRETEV-GOSISDBHSA-N
MW394.56 g/mol
LogP2.25
Rot. Bonds5

About (3R)-1-[4-(4-piperidin-1-ylbut-2-ynoxy)phenyl]sulfonylpyrrolidine-3-thiol

(3R)-1-[4-(4-piperidin-1-ylbut-2-ynoxy)phenyl]sulfonylpyrrolidine-3-thiol (PubChem CID 25138246) has the molecular formula C19H26N2O3S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is (3R)-1-[4-(4-piperidin-1-ylbut-2-ynoxy)phenyl]sulfonylpyrrolidine-3-thiol.

Molecular Properties

Compound Name(3R)-1-[4-(4-piperidin-1-ylbut-2-ynoxy)phenyl]sulfonylpyrrolidine-3-thiol
PubChem CID25138246
Molecular FormulaC19H26N2O3S2
Molecular Weight394.56 g/mol
Exact Mass394.14
IUPAC Name(3R)-1-[4-(4-piperidin-1-ylbut-2-ynoxy)phenyl]sulfonylpyrrolidine-3-thiol
SMILESO=S(=O)(c1ccc(OCC#CCN2CCCCC2)cc1)N1CC[C@@H](S)C1
InChIInChI=1S/C19H26N2O3S2/c22-26(23,21-14-10-18(25)16-21)19-8-6-17(7-9-19)24-15-5-4-13-20-11-2-1-3-12-20/h6-9,18,25H,1-3,10-16H2/t18-/m1/s1
InChIKeyWQXRLQZSXRETEV-GOSISDBHSA-N
XLogP2.25
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-((4-(but-2-yn-1-yloxy)phenyl)sulfonyl)pyrrolidine-3-thiol
CID 9861547
Thiol-arylsulfonamide, 4b
CID 16739287
Thiol-arylsulfonamide, 4a
CID 25138244
1-[(4-Methoxyphenyl)sulfonyl]-4-(pyrrolidin-1-yl)piperidine
CID 1121648
4-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzene-1-sulfonamide
CID 715058
4-(3-Piperidin-1-ylpropoxy)benzenesulfonamide
CID 70685675
Thiol-arylsulfonamide, 4d
CID 25138245
4-(but-2-yn-1-yloxy)-N-methyl-N-(2-sulfanylethyl)benzene-1-sulfonamide
CID 25138250
4-(but-2-yn-1-yloxy)-N-methyl-N-[(2S)-2-sulfanylpropyl]benzene-1-sulfonamide
CID 25138251
4-[4-[Bis(prop-2-ynyl)amino]butoxy]benzenesulfonamide
CID 155511133
2-(4-Piperidin-1-ylsulfonylphenoxy)-1-pyrrolidin-1-ylethanone
CID 6459962
2-[(4-Methoxyphenyl)sulfonyl]octahydropyrrolo[1,2-a]pyrazine
CID 6467288

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(4-piperidin-1-ylbut-2-ynoxy)phenyl]sulfonylpyrrolidine-3-thiol?
The IUPAC name of (3R)-1-[4-(4-piperidin-1-ylbut-2-ynoxy)phenyl]sulfonylpyrrolidine-3-thiol (CID 25138246) is (3R)-1-[4-(4-piperidin-1-ylbut-2-ynoxy)phenyl]sulfonylpyrrolidine-3-thiol.
What is the SMILES notation for (3R)-1-[4-(4-piperidin-1-ylbut-2-ynoxy)phenyl]sulfonylpyrrolidine-3-thiol?
The canonical SMILES for (3R)-1-[4-(4-piperidin-1-ylbut-2-ynoxy)phenyl]sulfonylpyrrolidine-3-thiol is O=S(=O)(c1ccc(OCC#CCN2CCCCC2)cc1)N1CC[C@@H](S)C1.
What is the InChIKey of (3R)-1-[4-(4-piperidin-1-ylbut-2-ynoxy)phenyl]sulfonylpyrrolidine-3-thiol?
The InChIKey is WQXRLQZSXRETEV-GOSISDBHSA-N. The full InChI is InChI=1S/C19H26N2O3S2/c22-26(23,21-14-10-18(25)16-21)19-8-6-17(7-9-19)24-15-5-4-13-20-11-2-1-3-12-20/h6-9,18,25H,1-3,10-16H2/t18-/m1/s1.
What are the key properties of (3R)-1-[4-(4-piperidin-1-ylbut-2-ynoxy)phenyl]sulfonylpyrrolidine-3-thiol?
(3R)-1-[4-(4-piperidin-1-ylbut-2-ynoxy)phenyl]sulfonylpyrrolidine-3-thiol has a molecular weight of 394.56 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(4-piperidin-1-ylbut-2-ynoxy)phenyl]sulfonylpyrrolidine-3-thiol is sourced from PubChem (CID 25138246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).