5-pyridin-3-ylsulfonyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine

C17H19N3O2S — CID 84595628

IUPAC5-pyridin-3-ylsulfonyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine
SMILESO=S(=O)(c1cccnc1)N1CC2CCCN2Cc2ccccc21
InChIInChI=1S/C17H19N3O2S/c21-23(22,16-7-3-9-18-11-16)20-13-15-6-4-10-19(15)12-14-5-1-2-8-17(14)20/h1-3,5,7-9,11,15H,4,6,10,12-13H2
InChIKeyKERKCJHNBPJUJG-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.25
Rot. Bonds2

About 5-pyridin-3-ylsulfonyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine

5-pyridin-3-ylsulfonyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine (PubChem CID 84595628) has the molecular formula C17H19N3O2S and a molecular weight of 329.42 g/mol. Its IUPAC name is 5-pyridin-3-ylsulfonyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine.

Molecular Properties

Compound Name5-pyridin-3-ylsulfonyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine
PubChem CID84595628
Molecular FormulaC17H19N3O2S
Molecular Weight329.42 g/mol
Exact Mass329.12
IUPAC Name5-pyridin-3-ylsulfonyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine
SMILESO=S(=O)(c1cccnc1)N1CC2CCCN2Cc2ccccc21
InChIInChI=1S/C17H19N3O2S/c21-23(22,16-7-3-9-18-11-16)20-13-15-6-4-10-19(15)12-14-5-1-2-8-17(14)20/h1-3,5,7-9,11,15H,4,6,10,12-13H2
InChIKeyKERKCJHNBPJUJG-UHFFFAOYSA-N
XLogP2.25
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-pyridin-3-ylsulfonyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine with MolForge

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Related Compounds

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1-pyridin-3-ylsulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 114337506
1-pyridin-3-ylsulfonylpiperidin-3-amine;dihydrochloride
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3-(3-isocyanatopiperidin-1-yl)sulfonylpyridine
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1-(1-pyridin-3-ylsulfonylazetidin-3-yl)piperazine
CID 66195772
(1-pyridin-3-ylsulfonylpiperidin-3-yl)methanamine;hydrochloride
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3-(4-bromopiperidin-1-yl)sulfonylpyridine
CID 80672721
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Frequently Asked Questions

What is the IUPAC name of 5-pyridin-3-ylsulfonyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine?
The IUPAC name of 5-pyridin-3-ylsulfonyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine (CID 84595628) is 5-pyridin-3-ylsulfonyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine.
What is the SMILES notation for 5-pyridin-3-ylsulfonyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine?
The canonical SMILES for 5-pyridin-3-ylsulfonyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine is O=S(=O)(c1cccnc1)N1CC2CCCN2Cc2ccccc21.
What is the InChIKey of 5-pyridin-3-ylsulfonyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine?
The InChIKey is KERKCJHNBPJUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c21-23(22,16-7-3-9-18-11-16)20-13-15-6-4-10-19(15)12-14-5-1-2-8-17(14)20/h1-3,5,7-9,11,15H,4,6,10,12-13H2.
What are the key properties of 5-pyridin-3-ylsulfonyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine?
5-pyridin-3-ylsulfonyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine has a molecular weight of 329.42 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-3-ylsulfonyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepine is sourced from PubChem (CID 84595628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).