(3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole

C13H18ClN3O2S — CID 56883410

IUPAC(3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C13H18ClN3O2S/c1-9-12(13(14)16(2)15-9)20(18,19)17-7-10-5-3-4-6-11(10)8-17/h3-4,10-11H,5-8H2,1-2H3/t10-,11+
InChIKeyUAQXZEQGGOGHMH-PHIMTYICSA-N
MW315.83 g/mol
LogP1.97
Rot. Bonds2

About (3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole

(3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 56883410) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is (3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name(3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID56883410
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name(3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@H]2CC=CC[C@H]2C1
InChIInChI=1S/C13H18ClN3O2S/c1-9-12(13(14)16(2)15-9)20(18,19)17-7-10-5-3-4-6-11(10)8-17/h3-4,10-11H,5-8H2,1-2H3/t10-,11+
InChIKeyUAQXZEQGGOGHMH-PHIMTYICSA-N
XLogP1.97
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of (3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole (CID 56883410) is (3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for (3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for (3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole is Cc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@H]2CC=CC[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is UAQXZEQGGOGHMH-PHIMTYICSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-9-12(13(14)16(2)15-9)20(18,19)17-7-10-5-3-4-6-11(10)8-17/h3-4,10-11H,5-8H2,1-2H3/t10-,11+.
What are the key properties of (3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole?
(3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 315.83 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 56883410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).