3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile

C16H21N3O2S — CID 124740854

IUPAC3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2CCCN3CCC[C@H]3C2)c1
InChIInChI=1S/C16H21N3O2S/c17-11-14-4-1-5-15(10-14)13-22(20,21)19-9-3-8-18-7-2-6-16(18)12-19/h1,4-5,10,16H,2-3,6-9,12-13H2/t16-/m0/s1
InChIKeyVLZNGOYAFQZIQJ-INIZCTEOSA-N
MW319.43 g/mol
LogP1.56
Rot. Bonds3

About 3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile

3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile (PubChem CID 124740854) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile
PubChem CID124740854
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile
SMILESN#Cc1cccc(CS(=O)(=O)N2CCCN3CCC[C@H]3C2)c1
InChIInChI=1S/C16H21N3O2S/c17-11-14-4-1-5-15(10-14)13-22(20,21)19-9-3-8-18-7-2-6-16(18)12-19/h1,4-5,10,16H,2-3,6-9,12-13H2/t16-/m0/s1
InChIKeyVLZNGOYAFQZIQJ-INIZCTEOSA-N
XLogP1.56
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile with MolForge

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Related Compounds

3-[[3-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 43589681
3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 66260603
3-[[2-(aminomethyl)pyrrolidin-1-yl]sulfonylmethyl]benzonitrile
CID 115312346
4-[(3R)-1-benzylsulfonylpiperidin-3-yl]morpholine
CID 25384275
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)benzonitrile
CID 112727897
3-[[(2S)-2-(aminomethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
CID 129394379
3-[[2-(hydroxymethyl)morpholin-4-yl]sulfonylmethyl]benzonitrile
CID 81219812
3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzonitrile;hydrochloride
CID 120714352
3-[[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylmethyl]benzonitrile
CID 103834663
3-[(2-formylpiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 63846561
3-[(3-amino-4-methylpyrrolidin-1-yl)sulfonylmethyl]benzonitrile
CID 103576343
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile
CID 55218571

Frequently Asked Questions

What is the IUPAC name of 3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile (CID 124740854) is 3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile is N#Cc1cccc(CS(=O)(=O)N2CCCN3CCC[C@H]3C2)c1.
What is the InChIKey of 3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile?
The InChIKey is VLZNGOYAFQZIQJ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21N3O2S/c17-11-14-4-1-5-15(10-14)13-22(20,21)19-9-3-8-18-7-2-6-16(18)12-19/h1,4-5,10,16H,2-3,6-9,12-13H2/t16-/m0/s1.
What are the key properties of 3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile?
3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile has a molecular weight of 319.43 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 124740854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).