5-[(2S)-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole

C20H22N4O4S2 — CID 97071030

IUPAC5-[(2S)-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole
SMILESCc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCC[C@H]1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C20H22N4O4S2/c1-14-10-11-16(29(2,25)26)13-18(14)30(27,28)24-12-6-9-17(24)20-21-19(22-23-20)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,6,9,12H2,1-2H3,(H,21,22,23)/t17-/m0/s1
InChIKeyMMALDCWFEOGXKT-KRWDZBQOSA-N
MW446.55 g/mol
LogP2.71
Rot. Bonds5

About 5-[(2S)-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole

5-[(2S)-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole (PubChem CID 97071030) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 5-[(2S)-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2S)-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole
PubChem CID97071030
Molecular FormulaC20H22N4O4S2
Molecular Weight446.55 g/mol
Exact Mass446.11
IUPAC Name5-[(2S)-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole
SMILESCc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCC[C@H]1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C20H22N4O4S2/c1-14-10-11-16(29(2,25)26)13-18(14)30(27,28)24-12-6-9-17(24)20-21-19(22-23-20)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,6,9,12H2,1-2H3,(H,21,22,23)/t17-/m0/s1
InChIKeyMMALDCWFEOGXKT-KRWDZBQOSA-N
XLogP2.71
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole?
The IUPAC name of 5-[(2S)-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole (CID 97071030) is 5-[(2S)-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2S)-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2S)-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole is Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCC[C@H]1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 5-[(2S)-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole?
The InChIKey is MMALDCWFEOGXKT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-14-10-11-16(29(2,25)26)13-18(14)30(27,28)24-12-6-9-17(24)20-21-19(22-23-20)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,6,9,12H2,1-2H3,(H,21,22,23)/t17-/m0/s1.
What are the key properties of 5-[(2S)-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole?
5-[(2S)-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole has a molecular weight of 446.55 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 97071030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).