(2R,3R)-2-hex-1-ynyl-1-(4-methylphenyl)sulfonyl-3-(1-methylsulfanylethenyl)pyrrolidine

C20H27NO2S2 — CID 10981727

IUPAC(2R,3R)-2-hex-1-ynyl-1-(4-methylphenyl)sulfonyl-3-(1-methylsulfanylethenyl)pyrrolidine
SMILESC=C(SC)[C@@H]1CCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1C#CCCCC
InChIInChI=1S/C20H27NO2S2/c1-5-6-7-8-9-20-19(17(3)24-4)14-15-21(20)25(22,23)18-12-10-16(2)11-13-18/h10-13,19-20H,3,5-7,14-15H2,1-2,4H3/t19-,20-/m0/s1
InChIKeyYFFVYQSRWYKCCK-PMACEKPBSA-N
MW377.58 g/mol
LogP4.44
Rot. Bonds6

About (2R,3R)-2-hex-1-ynyl-1-(4-methylphenyl)sulfonyl-3-(1-methylsulfanylethenyl)pyrrolidine

(2R,3R)-2-hex-1-ynyl-1-(4-methylphenyl)sulfonyl-3-(1-methylsulfanylethenyl)pyrrolidine (PubChem CID 10981727) has the molecular formula C20H27NO2S2 and a molecular weight of 377.58 g/mol. Its IUPAC name is (2R,3R)-2-hex-1-ynyl-1-(4-methylphenyl)sulfonyl-3-(1-methylsulfanylethenyl)pyrrolidine.

Molecular Properties

Compound Name(2R,3R)-2-hex-1-ynyl-1-(4-methylphenyl)sulfonyl-3-(1-methylsulfanylethenyl)pyrrolidine
PubChem CID10981727
Molecular FormulaC20H27NO2S2
Molecular Weight377.58 g/mol
Exact Mass377.15
IUPAC Name(2R,3R)-2-hex-1-ynyl-1-(4-methylphenyl)sulfonyl-3-(1-methylsulfanylethenyl)pyrrolidine
SMILESC=C(SC)[C@@H]1CCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1C#CCCCC
InChIInChI=1S/C20H27NO2S2/c1-5-6-7-8-9-20-19(17(3)24-4)14-15-21(20)25(22,23)18-12-10-16(2)11-13-18/h10-13,19-20H,3,5-7,14-15H2,1-2,4H3/t19-,20-/m0/s1
InChIKeyYFFVYQSRWYKCCK-PMACEKPBSA-N
XLogP4.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-hex-1-ynyl-1-(4-methylphenyl)sulfonyl-3-(1-methylsulfanylethenyl)pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one
CID 122373239
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
2-(butoxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 71037189
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
2-hex-1-ynyl-2-methyl-1-(4-methylphenyl)sulfonylaziridine
CID 164687163
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-ol
CID 11777132
1-(4-methylphenyl)sulfonyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrole
CID 102574055
tributyl-[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane
CID 11156581
N-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-pentylpiperidin-4-yl]acetamide
CID 102416695
1-(4-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidin-2-amine
CID 175108840

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-hex-1-ynyl-1-(4-methylphenyl)sulfonyl-3-(1-methylsulfanylethenyl)pyrrolidine?
The IUPAC name of (2R,3R)-2-hex-1-ynyl-1-(4-methylphenyl)sulfonyl-3-(1-methylsulfanylethenyl)pyrrolidine (CID 10981727) is (2R,3R)-2-hex-1-ynyl-1-(4-methylphenyl)sulfonyl-3-(1-methylsulfanylethenyl)pyrrolidine.
What is the SMILES notation for (2R,3R)-2-hex-1-ynyl-1-(4-methylphenyl)sulfonyl-3-(1-methylsulfanylethenyl)pyrrolidine?
The canonical SMILES for (2R,3R)-2-hex-1-ynyl-1-(4-methylphenyl)sulfonyl-3-(1-methylsulfanylethenyl)pyrrolidine is C=C(SC)[C@@H]1CCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1C#CCCCC.
What is the InChIKey of (2R,3R)-2-hex-1-ynyl-1-(4-methylphenyl)sulfonyl-3-(1-methylsulfanylethenyl)pyrrolidine?
The InChIKey is YFFVYQSRWYKCCK-PMACEKPBSA-N. The full InChI is InChI=1S/C20H27NO2S2/c1-5-6-7-8-9-20-19(17(3)24-4)14-15-21(20)25(22,23)18-12-10-16(2)11-13-18/h10-13,19-20H,3,5-7,14-15H2,1-2,4H3/t19-,20-/m0/s1.
What are the key properties of (2R,3R)-2-hex-1-ynyl-1-(4-methylphenyl)sulfonyl-3-(1-methylsulfanylethenyl)pyrrolidine?
(2R,3R)-2-hex-1-ynyl-1-(4-methylphenyl)sulfonyl-3-(1-methylsulfanylethenyl)pyrrolidine has a molecular weight of 377.58 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-hex-1-ynyl-1-(4-methylphenyl)sulfonyl-3-(1-methylsulfanylethenyl)pyrrolidine is sourced from PubChem (CID 10981727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).