1-[(3S)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole

C20H21FN4O3S — CID 99987062

IUPAC1-[(3S)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole
SMILESCCOc1ccc(S(=O)(=O)N2CC[C@H](n3cc(-c4ccccc4)nn3)C2)cc1F
InChIInChI=1S/C20H21FN4O3S/c1-2-28-20-9-8-17(12-18(20)21)29(26,27)24-11-10-16(13-24)25-14-19(22-23-25)15-6-4-3-5-7-15/h3-9,12,14,16H,2,10-11,13H2,1H3/t16-/m0/s1
InChIKeyFHDAYOSOSZBXIM-INIZCTEOSA-N
MW416.48 g/mol
LogP3.12
Rot. Bonds6

About 1-[(3S)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole

1-[(3S)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole (PubChem CID 99987062) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-[(3S)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole.

Molecular Properties

Compound Name1-[(3S)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole
PubChem CID99987062
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name1-[(3S)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole
SMILESCCOc1ccc(S(=O)(=O)N2CC[C@H](n3cc(-c4ccccc4)nn3)C2)cc1F
InChIInChI=1S/C20H21FN4O3S/c1-2-28-20-9-8-17(12-18(20)21)29(26,27)24-11-10-16(13-24)25-14-19(22-23-25)15-6-4-3-5-7-15/h3-9,12,14,16H,2,10-11,13H2,1H3/t16-/m0/s1
InChIKeyFHDAYOSOSZBXIM-INIZCTEOSA-N
XLogP3.12
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-ethoxy-3-fluorophenyl)-1-(1-methylsulfonylazetidin-3-yl)triazole
CID 166339212
4-phenyl-1-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole
CID 99987096
4-phenyl-1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]triazole
CID 86264972
1-[1-(2,5-difluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole
CID 121150194
(3R)-N,N-dimethyl-3-(4-phenyltriazol-1-yl)pyrrolidine-1-sulfonamide
CID 99987115
4-cyclopropyl-1-[1-(2-ethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121190765
3-(cyclopropylmethoxy)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidine
CID 121197743
1-[1-(2-phenoxyethylsulfonyl)pyrrolidin-3-yl]-4-phenyltriazole
CID 121150232
N-(2-ethoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150153
4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121190782
2-(2-fluorophenoxy)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121149899
1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone
CID 166339209

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole?
The IUPAC name of 1-[(3S)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole (CID 99987062) is 1-[(3S)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole.
What is the SMILES notation for 1-[(3S)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole?
The canonical SMILES for 1-[(3S)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole is CCOc1ccc(S(=O)(=O)N2CC[C@H](n3cc(-c4ccccc4)nn3)C2)cc1F.
What is the InChIKey of 1-[(3S)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole?
The InChIKey is FHDAYOSOSZBXIM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-2-28-20-9-8-17(12-18(20)21)29(26,27)24-11-10-16(13-24)25-14-19(22-23-25)15-6-4-3-5-7-15/h3-9,12,14,16H,2,10-11,13H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole?
1-[(3S)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole has a molecular weight of 416.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(4-ethoxy-3-fluorophenyl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole is sourced from PubChem (CID 99987062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).