2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile

C10H17N3O2S — CID 55218571

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C10H17N3O2S/c11-4-8-16(14,15)13-7-2-6-12-5-1-3-10(12)9-13/h10H,1-3,5-9H2
InChIKeyIESBMWWNXFCTTD-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.01
Rot. Bonds2

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile (PubChem CID 55218571) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile
PubChem CID55218571
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C10H17N3O2S/c11-4-8-16(14,15)13-7-2-6-12-5-1-3-10(12)9-13/h10H,1-3,5-9H2
InChIKeyIESBMWWNXFCTTD-UHFFFAOYSA-N
XLogP0.01
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane
CID 95342967
3-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]sulfonylmethyl]benzonitrile
CID 124740854
2-(pyrrolidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63154863
methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate
CID 115536270
2-(piperidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63154862
1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine
CID 116815438
2-[1-(cyanomethylsulfonyl)pyrrolidin-3-yl]acetonitrile
CID 130871080
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)propan-1-amine
CID 79938331
2-(3-methylsulfanylpyrrolidin-1-yl)sulfonylacetonitrile
CID 130758441
(3S)-1-[2-[(2R)-oxolan-2-yl]ethylsulfonyl]-3-piperidin-1-ylpiperidine
CID 100897842
2-[3-(diethylamino)pyrrolidin-1-yl]sulfonylacetonitrile
CID 55219205
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetonitrile
CID 112734061

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile (CID 55218571) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile is N#CCS(=O)(=O)N1CCCN2CCCC2C1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile?
The InChIKey is IESBMWWNXFCTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c11-4-8-16(14,15)13-7-2-6-12-5-1-3-10(12)9-13/h10H,1-3,5-9H2.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile has a molecular weight of 243.33 g/mol, XLogP of 0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile is sourced from PubChem (CID 55218571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).