2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C12H18N2O2S2 — CID 49246031

IUPAC2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESO=S(=O)(c1cccs1)N1CCCN2CCCC2C1
InChIInChI=1S/C12H18N2O2S2/c15-18(16,12-5-2-9-17-12)14-8-3-7-13-6-1-4-11(13)10-14/h2,5,9,11H,1,3-4,6-8,10H2
InChIKeyPRUNYSBNEJGGEL-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.61
Rot. Bonds2

About 2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 49246031) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID49246031
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESO=S(=O)(c1cccs1)N1CCCN2CCCC2C1
InChIInChI=1S/C12H18N2O2S2/c15-18(16,12-5-2-9-17-12)14-8-3-7-13-6-1-4-11(13)10-14/h2,5,9,11H,1,3-4,6-8,10H2
InChIKeyPRUNYSBNEJGGEL-UHFFFAOYSA-N
XLogP1.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

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Related Compounds

1-cyclopropyl-4-thiophen-2-ylsulfonylpiperazine
CID 47454442
(3R)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl chloride
CID 42261450
1-thiophen-2-ylsulfonylpiperidine
CID 765823
5-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)thiophene-3-carboxylic acid
CID 63150763
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
1-thiophen-2-ylsulfonylpyrrolidin-3-amine
CID 62069517
3-(phenoxymethyl)-1-thiophen-2-ylsulfonylpiperidine
CID 110410428
N-methoxy-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51279399
N-propan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 3239956
(3S)-3-methyl-1-thiophen-2-ylsulfonylpiperazine
CID 66582369
5-fluoro-2-(1-thiophen-2-ylsulfonylpiperidin-3-yl)oxypyrimidine
CID 122258626
(3R)-N-cyclohexyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7012508

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 49246031) is 2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is O=S(=O)(c1cccs1)N1CCCN2CCCC2C1.
What is the InChIKey of 2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is PRUNYSBNEJGGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c15-18(16,12-5-2-9-17-12)14-8-3-7-13-6-1-4-11(13)10-14/h2,5,9,11H,1,3-4,6-8,10H2.
What are the key properties of 2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 286.42 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylsulfonyl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 49246031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).