2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole

C15H20N4O3S — CID 124892680

IUPAC2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole
SMILESCCOc1ccc(S(=O)(=O)N2CC[C@H](n3nccn3)C2)cc1C
InChIInChI=1S/C15H20N4O3S/c1-3-22-15-5-4-14(10-12(15)2)23(20,21)18-9-6-13(11-18)19-16-7-8-17-19/h4-5,7-8,10,13H,3,6,9,11H2,1-2H3/t13-/m0/s1
InChIKeyUUDARAHVTNPCEL-ZDUSSCGKSA-N
MW336.42 g/mol
LogP1.62
Rot. Bonds5

About 2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole

2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole (PubChem CID 124892680) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole.

Molecular Properties

Compound Name2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole
PubChem CID124892680
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole
SMILESCCOc1ccc(S(=O)(=O)N2CC[C@H](n3nccn3)C2)cc1C
InChIInChI=1S/C15H20N4O3S/c1-3-22-15-5-4-14(10-12(15)2)23(20,21)18-9-6-13(11-18)19-16-7-8-17-19/h4-5,7-8,10,13H,3,6,9,11H2,1-2H3/t13-/m0/s1
InChIKeyUUDARAHVTNPCEL-ZDUSSCGKSA-N
XLogP1.62
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]benzimidazole
CID 121193881
1-(4-ethoxy-3-methylphenyl)sulfonyl-3-methylpiperidine
CID 66486200
2-[1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-1,3-thiazole
CID 121150721
3-(4-chlorophenyl)sulfonyl-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidine
CID 90587901
1-(3,4-dimethoxyphenyl)sulfonyl-4-(triazol-2-yl)piperidine
CID 121165181
1-(4-ethoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 2985818
[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 6460118
[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 7393870
4-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-3-yl]oxypyrimidine
CID 122260123
1-(4-ethoxy-3-methylphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylpiperidine
CID 72718850
2-[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121178856
2-[1-[4-(3-methylphenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole
CID 121178887

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole?
The IUPAC name of 2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole (CID 124892680) is 2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole.
What is the SMILES notation for 2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole?
The canonical SMILES for 2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole is CCOc1ccc(S(=O)(=O)N2CC[C@H](n3nccn3)C2)cc1C.
What is the InChIKey of 2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole?
The InChIKey is UUDARAHVTNPCEL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-3-22-15-5-4-14(10-12(15)2)23(20,21)18-9-6-13(11-18)19-16-7-8-17-19/h4-5,7-8,10,13H,3,6,9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole?
2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole has a molecular weight of 336.42 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(4-ethoxy-3-methylphenyl)sulfonylpyrrolidin-3-yl]triazole is sourced from PubChem (CID 124892680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).