(3aR,7aS)-2-(azepan-1-ylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C14H27N3O2S — CID 43598555

IUPAC(3aR,7aS)-2-(azepan-1-ylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(S(=O)(=O)N3CCCCCC3)C[C@@H]2C1
InChIInChI=1S/C14H27N3O2S/c15-14-6-5-12-10-17(11-13(12)9-14)20(18,19)16-7-3-1-2-4-8-16/h12-14H,1-11,15H2/t12-,13+,14?/m1/s1
InChIKeyNEHKXQJXTBNVOD-AMIUJLCOSA-N
MW301.46 g/mol
LogP1.17
Rot. Bonds2

About (3aR,7aS)-2-(azepan-1-ylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aR,7aS)-2-(azepan-1-ylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 43598555) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is (3aR,7aS)-2-(azepan-1-ylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-(azepan-1-ylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID43598555
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Name(3aR,7aS)-2-(azepan-1-ylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(S(=O)(=O)N3CCCCCC3)C[C@@H]2C1
InChIInChI=1S/C14H27N3O2S/c15-14-6-5-12-10-17(11-13(12)9-14)20(18,19)16-7-3-1-2-4-8-16/h12-14H,1-11,15H2/t12-,13+,14?/m1/s1
InChIKeyNEHKXQJXTBNVOD-AMIUJLCOSA-N
XLogP1.17
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(azepan-1-ylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-(azepan-1-ylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 43598555) is (3aR,7aS)-2-(azepan-1-ylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-(azepan-1-ylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-(azepan-1-ylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is NC1CC[C@@H]2CN(S(=O)(=O)N3CCCCCC3)C[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(azepan-1-ylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is NEHKXQJXTBNVOD-AMIUJLCOSA-N. The full InChI is InChI=1S/C14H27N3O2S/c15-14-6-5-12-10-17(11-13(12)9-14)20(18,19)16-7-3-1-2-4-8-16/h12-14H,1-11,15H2/t12-,13+,14?/m1/s1.
What are the key properties of (3aR,7aS)-2-(azepan-1-ylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-(azepan-1-ylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 301.46 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(azepan-1-ylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 43598555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).