2-(pyrrolidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C13H25N3O2S — CID 63154863

IUPAC2-(pyrrolidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESO=S(=O)(CC1CCCN1)N1CCCN2CCCC2C1
InChIInChI=1S/C13H25N3O2S/c17-19(18,11-12-4-1-6-14-12)16-9-3-8-15-7-2-5-13(15)10-16/h12-14H,1-11H2
InChIKeyYWTUJYNGFLDGDB-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.24
Rot. Bonds3

About 2-(pyrrolidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-(pyrrolidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 63154863) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-(pyrrolidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(pyrrolidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID63154863
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name2-(pyrrolidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESO=S(=O)(CC1CCCN1)N1CCCN2CCCC2C1
InChIInChI=1S/C13H25N3O2S/c17-19(18,11-12-4-1-6-14-12)16-9-3-8-15-7-2-5-13(15)10-16/h12-14H,1-11H2
InChIKeyYWTUJYNGFLDGDB-UHFFFAOYSA-N
XLogP0.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(piperidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63154862
1-(piperidin-2-ylmethylsulfonyl)piperidine
CID 55151116
2-[1-(piperidin-2-ylmethylsulfonyl)piperidin-3-yl]ethanol
CID 107227893
3-(methoxymethyl)-1-(piperidin-2-ylmethylsulfonyl)piperidine
CID 106587601
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)acetonitrile
CID 55218571
1-methyl-6-(piperidin-2-ylmethylsulfonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81198917
1-[(3S)-1-propylsulfonylpiperidin-3-yl]azepane
CID 95342967
N,N-diethyl-1-(piperidin-2-ylmethylsulfonyl)pyrrolidin-3-amine
CID 63540168
4-(piperidin-2-ylmethylsulfonyl)piperazin-2-one
CID 54973565
4-methyl-1-(pyrrolidin-2-ylmethylsulfonyl)-3,6-dihydro-2H-pyridine
CID 114411279
1,2,6-trimethyl-4-(piperidin-2-ylmethylsulfonyl)piperazine
CID 114537834
1-(4-chlorobutylsulfonyl)-3-pyrrolidin-1-ylpiperidine
CID 116815438

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(pyrrolidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 63154863) is 2-(pyrrolidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(pyrrolidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(pyrrolidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is O=S(=O)(CC1CCCN1)N1CCCN2CCCC2C1.
What is the InChIKey of 2-(pyrrolidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is YWTUJYNGFLDGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c17-19(18,11-12-4-1-6-14-12)16-9-3-8-15-7-2-5-13(15)10-16/h12-14H,1-11H2.
What are the key properties of 2-(pyrrolidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-(pyrrolidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 287.43 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-2-ylmethylsulfonyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 63154863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).