4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole

C17H22N4O4S — CID 121190782

IUPAC4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
SMILESCOc1ccc(S(=O)(=O)N2CCC(n3cc(C4CC4)nn3)C2)cc1OC
InChIInChI=1S/C17H22N4O4S/c1-24-16-6-5-14(9-17(16)25-2)26(22,23)20-8-7-13(10-20)21-11-15(18-19-21)12-3-4-12/h5-6,9,11-13H,3-4,7-8,10H2,1-2H3
InChIKeyPXHSUXWPLKAAAQ-UHFFFAOYSA-N
MW378.45 g/mol
LogP1.81
Rot. Bonds6

About 4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole

4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole (PubChem CID 121190782) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole.

Molecular Properties

Compound Name4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
PubChem CID121190782
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
SMILESCOc1ccc(S(=O)(=O)N2CCC(n3cc(C4CC4)nn3)C2)cc1OC
InChIInChI=1S/C17H22N4O4S/c1-24-16-6-5-14(9-17(16)25-2)26(22,23)20-8-7-13(10-20)21-11-15(18-19-21)12-3-4-12/h5-6,9,11-13H,3-4,7-8,10H2,1-2H3
InChIKeyPXHSUXWPLKAAAQ-UHFFFAOYSA-N
XLogP1.81
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(3-chlorophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole
CID 121021159
4-cyclopropyl-1-[1-[4-(4-fluorophenyl)phenyl]sulfonylpyrrolidin-3-yl]triazole
CID 121190809
1-[(3R)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide
CID 26337547
4-cyclopropyl-1-(1-ethylsulfonylpyrrolidin-3-yl)triazole
CID 121190734
(3S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 79031397
4-[4-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]sulfonylphenyl]-2-methyl-1,3-oxazole
CID 121021163
3-(4-cyclopropyltriazol-1-yl)-N,N-dimethylpyrrolidine-1-sulfonamide
CID 121190795
4-cyclopropyl-1-[1-(2-ethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole
CID 121190765
1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
CID 108781072
1-[1-(4-tert-butylphenyl)sulfonylazetidin-3-yl]-4-cyclopropyltriazole
CID 121190319
1-[1-(2-bromophenyl)sulfonylpyrrolidin-3-yl]-4-cyclopropyltriazole
CID 121021160
4-cyclopropyl-1-[(3R)-1-(2-fluorophenyl)sulfonylpyrrolidin-3-yl]triazole
CID 124725171

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole?
The IUPAC name of 4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole (CID 121190782) is 4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole.
What is the SMILES notation for 4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole?
The canonical SMILES for 4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole is COc1ccc(S(=O)(=O)N2CCC(n3cc(C4CC4)nn3)C2)cc1OC.
What is the InChIKey of 4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole?
The InChIKey is PXHSUXWPLKAAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-24-16-6-5-14(9-17(16)25-2)26(22,23)20-8-7-13(10-20)21-11-15(18-19-21)12-3-4-12/h5-6,9,11-13H,3-4,7-8,10H2,1-2H3.
What are the key properties of 4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole?
4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole has a molecular weight of 378.45 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-3-yl]triazole is sourced from PubChem (CID 121190782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).