(9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C16H23BrN2O2S — CID 124779737

IUPAC(9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESO=S(=O)(CCN1CCCN2CCC[C@H]2C1)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O2S/c17-14-4-6-16(7-5-14)22(20,21)12-11-18-8-2-10-19-9-1-3-15(19)13-18/h4-7,15H,1-3,8-13H2/t15-/m0/s1
InChIKeyRFOJMHHZQPSJJB-HNNXBMFYSA-N
MW387.34 g/mol
LogP2.39
Rot. Bonds4

About (9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

(9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 124779737) has the molecular formula C16H23BrN2O2S and a molecular weight of 387.34 g/mol. Its IUPAC name is (9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID124779737
Molecular FormulaC16H23BrN2O2S
Molecular Weight387.34 g/mol
Exact Mass386.07
IUPAC Name(9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESO=S(=O)(CCN1CCCN2CCC[C@H]2C1)c1ccc(Br)cc1
InChIInChI=1S/C16H23BrN2O2S/c17-14-4-6-16(7-5-14)22(20,21)12-11-18-8-2-10-19-9-1-3-15(19)13-18/h4-7,15H,1-3,8-13H2/t15-/m0/s1
InChIKeyRFOJMHHZQPSJJB-HNNXBMFYSA-N
XLogP2.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine with MolForge

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Related Compounds

(3R)-1-[2-(4-bromophenyl)sulfonylethyl]piperidin-3-ol
CID 94156277
[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-3-yl]methanol
CID 60642353
1-[2-(4-bromophenyl)sulfonylethyl]-3-methylpiperidin-4-ol
CID 114681390
(3S)-1-[2-(4-bromophenyl)sulfonylethyl]piperidine-3-carboxamide
CID 9305070
1-[2-(4-bromophenyl)sulfonylethyl]pyrrolidine-3-carboxylic acid
CID 63031361
1-[2-(4-bromophenyl)sulfonylethyl]-1,4-diazepane
CID 43162521
2-(2-ethylsulfonylethyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 114112222
1-[2-(4-chlorophenyl)sulfonylethyl]piperidin-3-ol
CID 42913567
(3R)-1-[2-(4-chlorophenyl)sulfonylethyl]piperidin-3-ol
CID 39894569
2-[2-(5-bromothiophen-2-yl)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 106044065
2-(2-bromoethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 63151080
1-[1-[2-(4-bromophenyl)sulfonylethyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920924

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 124779737) is (9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is O=S(=O)(CCN1CCCN2CCC[C@H]2C1)c1ccc(Br)cc1.
What is the InChIKey of (9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is RFOJMHHZQPSJJB-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23BrN2O2S/c17-14-4-6-16(7-5-14)22(20,21)12-11-18-8-2-10-19-9-1-3-15(19)13-18/h4-7,15H,1-3,8-13H2/t15-/m0/s1.
What are the key properties of (9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
(9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 387.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-[2-(4-bromophenyl)sulfonylethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 124779737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).