1-[(3R)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole

C18H20N4O2S2 — CID 99986997

IUPAC1-[(3R)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole
SMILESCCc1ccc(S(=O)(=O)N2CC[C@@H](n3cc(-c4ccccc4)nn3)C2)s1
InChIInChI=1S/C18H20N4O2S2/c1-2-16-8-9-18(25-16)26(23,24)21-11-10-15(12-21)22-13-17(19-20-22)14-6-4-3-5-7-14/h3-9,13,15H,2,10-12H2,1H3/t15-/m1/s1
InChIKeyLRXSNIPNWYEYET-OAHLLOKOSA-N
MW388.52 g/mol
LogP3.20
Rot. Bonds5

About 1-[(3R)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole

1-[(3R)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole (PubChem CID 99986997) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-[(3R)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole.

Molecular Properties

Compound Name1-[(3R)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole
PubChem CID99986997
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name1-[(3R)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole
SMILESCCc1ccc(S(=O)(=O)N2CC[C@@H](n3cc(-c4ccccc4)nn3)C2)s1
InChIInChI=1S/C18H20N4O2S2/c1-2-16-8-9-18(25-16)26(23,24)21-11-10-15(12-21)22-13-17(19-20-22)14-6-4-3-5-7-14/h3-9,13,15H,2,10-12H2,1H3/t15-/m1/s1
InChIKeyLRXSNIPNWYEYET-OAHLLOKOSA-N
XLogP3.20
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole?
The IUPAC name of 1-[(3R)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole (CID 99986997) is 1-[(3R)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole.
What is the SMILES notation for 1-[(3R)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole?
The canonical SMILES for 1-[(3R)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole is CCc1ccc(S(=O)(=O)N2CC[C@@H](n3cc(-c4ccccc4)nn3)C2)s1.
What is the InChIKey of 1-[(3R)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole?
The InChIKey is LRXSNIPNWYEYET-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-2-16-8-9-18(25-16)26(23,24)21-11-10-15(12-21)22-13-17(19-20-22)14-6-4-3-5-7-14/h3-9,13,15H,2,10-12H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole?
1-[(3R)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole has a molecular weight of 388.52 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-3-yl]-4-phenyltriazole is sourced from PubChem (CID 99986997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).