1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole

C20H24N4O4S — CID 43044121

IUPAC1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole
SMILESCOc1ccc(C2CCCN2S(=O)(=O)CCn2nnc3ccccc32)cc1OC
InChIInChI=1S/C20H24N4O4S/c1-27-19-10-9-15(14-20(19)28-2)17-8-5-11-24(17)29(25,26)13-12-23-18-7-4-3-6-16(18)21-22-23/h3-4,6-7,9-10,14,17H,5,8,11-13H2,1-2H3
InChIKeyKTPAKTJDLHBZJL-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.62
Rot. Bonds7

About 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole

1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole (PubChem CID 43044121) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole.

Molecular Properties

Compound Name1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole
PubChem CID43044121
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole
SMILESCOc1ccc(C2CCCN2S(=O)(=O)CCn2nnc3ccccc32)cc1OC
InChIInChI=1S/C20H24N4O4S/c1-27-19-10-9-15(14-20(19)28-2)17-8-5-11-24(17)29(25,26)13-12-23-18-7-4-3-6-16(18)21-22-23/h3-4,6-7,9-10,14,17H,5,8,11-13H2,1-2H3
InChIKeyKTPAKTJDLHBZJL-UHFFFAOYSA-N
XLogP2.62
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole
CID 43035720
1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]benzotriazole
CID 95833627
3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 25472243
1-(3-chlorophenyl)sulfonyl-2-(3,4-dimethoxyphenyl)pyrrolidine
CID 18146774
2-(3,4-dimethoxyphenyl)-1-(4-propylphenyl)sulfonylpyrrolidine
CID 18146777
(2R,6R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethylmorpholine
CID 129376938
(2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 25472225
2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1-propan-2-ylbenzimidazole
CID 95788619
2-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-1H-benzimidazole
CID 40920974
2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone
CID 92632422
2-(3,4-dichlorophenyl)-1-ethylsulfonylpyrrolidine
CID 61356195
2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125023927

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole?
The IUPAC name of 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole (CID 43044121) is 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole.
What is the SMILES notation for 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole?
The canonical SMILES for 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole is COc1ccc(C2CCCN2S(=O)(=O)CCn2nnc3ccccc32)cc1OC.
What is the InChIKey of 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole?
The InChIKey is KTPAKTJDLHBZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-27-19-10-9-15(14-20(19)28-2)17-8-5-11-24(17)29(25,26)13-12-23-18-7-4-3-6-16(18)21-22-23/h3-4,6-7,9-10,14,17H,5,8,11-13H2,1-2H3.
What are the key properties of 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole?
1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole has a molecular weight of 416.50 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylethyl]benzotriazole is sourced from PubChem (CID 43044121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).