3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

C18H25N5O3S — CID 92624870

IUPAC3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc3n2CCNCC3)cc1C
InChIInChI=1S/C18H25N5O3S/c1-13-12-14(5-6-16(13)26-2)27(24,25)23-10-3-4-15(23)18-21-20-17-7-8-19-9-11-22(17)18/h5-6,12,15,19H,3-4,7-11H2,1-2H3/t15-/m0/s1
InChIKeyVIZGVSOXUZVMMO-HNNXBMFYSA-N
MW391.50 g/mol
LogP1.27
Rot. Bonds4

About 3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 92624870) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID92624870
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc3n2CCNCC3)cc1C
InChIInChI=1S/C18H25N5O3S/c1-13-12-14(5-6-16(13)26-2)27(24,25)23-10-3-4-15(23)18-21-20-17-7-8-19-9-11-22(17)18/h5-6,12,15,19H,3-4,7-11H2,1-2H3/t15-/m0/s1
InChIKeyVIZGVSOXUZVMMO-HNNXBMFYSA-N
XLogP1.27
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine with MolForge

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Related Compounds

3-[1-(2-methoxy-5-methylphenyl)sulfonylpiperidin-2-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 126809488
3-cyclopropyl-5-[1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 90564730
3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 55685232
3-[1-[(2-methoxy-4-methylphenyl)methyl]pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 110262938
(2R)-1-(3,4-dimethoxyphenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51856148
2-[(2R)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-2-yl]-N-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 95832416
[1-(4-methoxy-3-methylphenyl)sulfonylazepan-2-yl]methanol
CID 116636629
4-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
CID 47001516
5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 92732059
1-[3-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 95840026
3-[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 94017775
(2R)-2-(2,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 26531225

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 92624870) is 3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine is COc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc3n2CCNCC3)cc1C.
What is the InChIKey of 3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is VIZGVSOXUZVMMO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-13-12-14(5-6-16(13)26-2)27(24,25)23-10-3-4-15(23)18-21-20-17-7-8-19-9-11-22(17)18/h5-6,12,15,19H,3-4,7-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 391.50 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 92624870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).