(3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C12H20N4O2S — CID 61142846

IUPAC(3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCc1[nH]ncc1S(=O)(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C12H20N4O2S/c1-8-12(5-14-15-8)19(17,18)16-6-9-2-3-11(13)4-10(9)7-16/h5,9-11H,2-4,6-7,13H2,1H3,(H,14,15)/t9-,10+,11?/m1/s1
InChIKeySHMPHGALNSEPBU-JKIOLJMWSA-N
MW284.38 g/mol
LogP0.47
Rot. Bonds2

About (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 61142846) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID61142846
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name(3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCc1[nH]ncc1S(=O)(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C12H20N4O2S/c1-8-12(5-14-15-8)19(17,18)16-6-9-2-3-11(13)4-10(9)7-16/h5,9-11H,2-4,6-7,13H2,1H3,(H,14,15)/t9-,10+,11?/m1/s1
InChIKeySHMPHGALNSEPBU-JKIOLJMWSA-N
XLogP0.47
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine with MolForge

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Related Compounds

1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-amine
CID 62068447
4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-amine
CID 103576385
(3S)-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride
CID 119999942
4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-5-methyl-1H-pyrazole
CID 63400848
4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-3-carboxylic acid
CID 63721561
1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-ol
CID 62916778
(3R)-3-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 104975074
1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]azocane
CID 54929965
2-[(2S,6R)-2,6-dimethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]ethanol
CID 146130516
1-ethyl-2-methyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 63616216
1-[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]piperidine
CID 63174913
N,N-diethyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-amine
CID 63174779

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 61142846) is (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is Cc1[nH]ncc1S(=O)(=O)N1C[C@H]2CCC(N)C[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is SHMPHGALNSEPBU-JKIOLJMWSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-8-12(5-14-15-8)19(17,18)16-6-9-2-3-11(13)4-10(9)7-16/h5,9-11H,2-4,6-7,13H2,1H3,(H,14,15)/t9-,10+,11?/m1/s1.
What are the key properties of (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 284.38 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 61142846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).