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

C13H21N3O2S — CID 43598589

IUPAC(3aR,7aS)-2-(1-methylpyrrol-3-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCn1ccc(S(=O)(=O)N2C[C@H]3CCC(N)C[C@H]3C2)c1
InChIInChI=1S/C13H21N3O2S/c1-15-5-4-13(9-15)19(17,18)16-7-10-2-3-12(14)6-11(10)8-16/h4-5,9-12H,2-3,6-8,14H2,1H3/t10-,11+,12?/m1/s1
InChIKeyXHACYPKDZJUKGG-UBNQGINQSA-N
MW283.40 g/mol
LogP0.77
Rot. Bonds2

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

(3aR,7aS)-2-(1-methylpyrrol-3-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 43598589) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is (3aR,7aS)-2-(1-methylpyrrol-3-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-(1-methylpyrrol-3-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID43598589
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name(3aR,7aS)-2-(1-methylpyrrol-3-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCn1ccc(S(=O)(=O)N2C[C@H]3CCC(N)C[C@H]3C2)c1
InChIInChI=1S/C13H21N3O2S/c1-15-5-4-13(9-15)19(17,18)16-7-10-2-3-12(14)6-11(10)8-16/h4-5,9-12H,2-3,6-8,14H2,1H3/t10-,11+,12?/m1/s1
InChIKeyXHACYPKDZJUKGG-UBNQGINQSA-N
XLogP0.77
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,7aS)-2-(4-ethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43598536
1-[1-(1-methylpyrrol-3-yl)sulfonylpyrrolidin-3-yl]piperidin-4-amine
CID 80553277
(3aR,7aS)-2-(3-bromophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43598524
(3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 61142846
N-(cyclopropylmethyl)-1-(1-methylpyrrol-3-yl)sulfonylpiperidin-4-amine
CID 115307191
(3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 43598576
(3aR,7aS)-2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 103302388
(3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 82843054
[4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 51983158
2-(1-methylpyrrol-3-yl)sulfonyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81102916
(3aS,6aS)-1-(1-methylpyrrol-3-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 43597642
1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166411448

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(1-methylpyrrol-3-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-(1-methylpyrrol-3-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 43598589) is (3aR,7aS)-2-(1-methylpyrrol-3-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-(1-methylpyrrol-3-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-(1-methylpyrrol-3-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is Cn1ccc(S(=O)(=O)N2C[C@H]3CCC(N)C[C@H]3C2)c1.
What is the InChIKey of (3aR,7aS)-2-(1-methylpyrrol-3-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is XHACYPKDZJUKGG-UBNQGINQSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-15-5-4-13(9-15)19(17,18)16-7-10-2-3-12(14)6-11(10)8-16/h4-5,9-12H,2-3,6-8,14H2,1H3/t10-,11+,12?/m1/s1.
What are the key properties of (3aR,7aS)-2-(1-methylpyrrol-3-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-(1-methylpyrrol-3-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 283.40 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(1-methylpyrrol-3-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 43598589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).