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

C14H19BrN2O2S — CID 43598524

IUPAC(3aR,7aS)-2-(3-bromophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(S(=O)(=O)c3cccc(Br)c3)C[C@@H]2C1
InChIInChI=1S/C14H19BrN2O2S/c15-12-2-1-3-14(7-12)20(18,19)17-8-10-4-5-13(16)6-11(10)9-17/h1-3,7,10-11,13H,4-6,8-9,16H2/t10-,11+,13?/m1/s1
InChIKeyXEWJRUKSAOPYTN-ILWADHIDSA-N
MW359.29 g/mol
LogP2.20
Rot. Bonds2

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

(3aR,7aS)-2-(3-bromophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 43598524) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is (3aR,7aS)-2-(3-bromophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-(3-bromophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID43598524
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name(3aR,7aS)-2-(3-bromophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(S(=O)(=O)c3cccc(Br)c3)C[C@@H]2C1
InChIInChI=1S/C14H19BrN2O2S/c15-12-2-1-3-14(7-12)20(18,19)17-8-10-4-5-13(16)6-11(10)9-17/h1-3,7,10-11,13H,4-6,8-9,16H2/t10-,11+,13?/m1/s1
InChIKeyXEWJRUKSAOPYTN-ILWADHIDSA-N
XLogP2.20
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-2-(3-bromophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine with MolForge

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Related Compounds

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CID 114196706
(4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926600
[1-(3-bromophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605305
(3aR,7aS)-2-(1-methylpyrrol-3-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43598589
(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine
CID 104976426
1-(3-bromophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845024
(3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43598576
N-(4-aminocyclohexyl)-3-bromobenzenesulfonamide
CID 62314743
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
1-(3-bromophenyl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 119987758
methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305556
(4aS,8aS)-1-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 11926523

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(3-bromophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-(3-bromophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 43598524) is (3aR,7aS)-2-(3-bromophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-(3-bromophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-(3-bromophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is NC1CC[C@@H]2CN(S(=O)(=O)c3cccc(Br)c3)C[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(3-bromophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is XEWJRUKSAOPYTN-ILWADHIDSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c15-12-2-1-3-14(7-12)20(18,19)17-8-10-4-5-13(16)6-11(10)9-17/h1-3,7,10-11,13H,4-6,8-9,16H2/t10-,11+,13?/m1/s1.
What are the key properties of (3aR,7aS)-2-(3-bromophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-(3-bromophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 359.29 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(3-bromophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 43598524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).