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

C13H19BrN4O2S — CID 63155054

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromopyridin-2-amine
SMILESNc1ncc(Br)cc1S(=O)(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C13H19BrN4O2S/c14-10-7-12(13(15)16-8-10)21(19,20)18-6-2-5-17-4-1-3-11(17)9-18/h7-8,11H,1-6,9H2,(H2,15,16)
InChIKeyRGNNAJBRFSYWMD-UHFFFAOYSA-N
MW375.29 g/mol
LogP1.29
Rot. Bonds2

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

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromopyridin-2-amine (PubChem CID 63155054) has the molecular formula C13H19BrN4O2S and a molecular weight of 375.29 g/mol. Its IUPAC name is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromopyridin-2-amine.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromopyridin-2-amine
PubChem CID63155054
Molecular FormulaC13H19BrN4O2S
Molecular Weight375.29 g/mol
Exact Mass374.04
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromopyridin-2-amine
SMILESNc1ncc(Br)cc1S(=O)(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C13H19BrN4O2S/c14-10-7-12(13(15)16-8-10)21(19,20)18-6-2-5-17-4-1-3-11(17)9-18/h7-8,11H,1-6,9H2,(H2,15,16)
InChIKeyRGNNAJBRFSYWMD-UHFFFAOYSA-N
XLogP1.29
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49245874
(3R)-1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-3-ol
CID 66820212
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromoaniline
CID 63150919
2-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 61073342
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-1H-pyrazol-5-amine
CID 63151051
1-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]-4-methylpiperidin-3-ol
CID 103896892
5-bromo-3-(3-methoxypyrrolidin-1-yl)sulfonylpyridin-2-amine
CID 103538299
5-bromo-3-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylpyridin-2-amine
CID 64583956
5-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]sulfonylpyridin-2-amine
CID 63175019
5-bromo-3-thiomorpholin-4-ylsulfonylpyridin-2-amine
CID 62142835
4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]piperazin-2-one
CID 62143361
4-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]morpholine-2-carbonitrile
CID 79676095

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromopyridin-2-amine?
The IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromopyridin-2-amine (CID 63155054) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromopyridin-2-amine.
What is the SMILES notation for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromopyridin-2-amine?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromopyridin-2-amine is Nc1ncc(Br)cc1S(=O)(=O)N1CCCN2CCCC2C1.
What is the InChIKey of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromopyridin-2-amine?
The InChIKey is RGNNAJBRFSYWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O2S/c14-10-7-12(13(15)16-8-10)21(19,20)18-6-2-5-17-4-1-3-11(17)9-18/h7-8,11H,1-6,9H2,(H2,15,16).
What are the key properties of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromopyridin-2-amine?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromopyridin-2-amine has a molecular weight of 375.29 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylsulfonyl)-5-bromopyridin-2-amine is sourced from PubChem (CID 63155054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).