(3aS,7aR)-5-[[methyl(propan-2-yl)sulfamoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole

C12H25N3O2S — CID 54947722

IUPAC(3aS,7aR)-5-[[methyl(propan-2-yl)sulfamoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESCC(C)N(C)S(=O)(=O)NC1CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H25N3O2S/c1-9(2)15(3)18(16,17)14-12-5-4-10-7-13-8-11(10)6-12/h9-14H,4-8H2,1-3H3/t10-,11+,12?/m0/s1
InChIKeyUHBJZPUCPUUWEV-WIKAKEFZSA-N
MW275.42 g/mol
LogP0.55
Rot. Bonds4

About (3aS,7aR)-5-[[methyl(propan-2-yl)sulfamoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole

(3aS,7aR)-5-[[methyl(propan-2-yl)sulfamoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (PubChem CID 54947722) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is (3aS,7aR)-5-[[methyl(propan-2-yl)sulfamoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.

Molecular Properties

Compound Name(3aS,7aR)-5-[[methyl(propan-2-yl)sulfamoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
PubChem CID54947722
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name(3aS,7aR)-5-[[methyl(propan-2-yl)sulfamoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
SMILESCC(C)N(C)S(=O)(=O)NC1CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H25N3O2S/c1-9(2)15(3)18(16,17)14-12-5-4-10-7-13-8-11(10)6-12/h9-14H,4-8H2,1-3H3/t10-,11+,12?/m0/s1
InChIKeyUHBJZPUCPUUWEV-WIKAKEFZSA-N
XLogP0.55
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-octahydro-1H-isoindol-5-amine
CID 130794629
N-[(3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-1,1-difluoromethanesulfonamide
CID 43602905
(3aS,7aR)-N-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-amine
CID 104977801
(3aR,7aS)-5-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
CID 104978125
4-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
CID 114811338
N-methyl-2-phosphanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 58885313
4,5-Dimethyl-1,3,3a,4,5,6,7,7a-octahydrobenzo[c][1,2,5]thiadiazole 2,2-dioxide
CID 58952140
(3aR,5S,7aS)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 68271461
(3aR,5R,7aS)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 68271586
(3aR,7aS)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 68271622
(3aR,5R,7aS)-2-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 68309278
2-methyl-octahydro-1H-isoindol-5-amine
CID 77447463

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-[[methyl(propan-2-yl)sulfamoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The IUPAC name of (3aS,7aR)-5-[[methyl(propan-2-yl)sulfamoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole (CID 54947722) is (3aS,7aR)-5-[[methyl(propan-2-yl)sulfamoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole.
What is the SMILES notation for (3aS,7aR)-5-[[methyl(propan-2-yl)sulfamoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The canonical SMILES for (3aS,7aR)-5-[[methyl(propan-2-yl)sulfamoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is CC(C)N(C)S(=O)(=O)NC1CC[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aS,7aR)-5-[[methyl(propan-2-yl)sulfamoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
The InChIKey is UHBJZPUCPUUWEV-WIKAKEFZSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-9(2)15(3)18(16,17)14-12-5-4-10-7-13-8-11(10)6-12/h9-14H,4-8H2,1-3H3/t10-,11+,12?/m0/s1.
What are the key properties of (3aS,7aR)-5-[[methyl(propan-2-yl)sulfamoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole?
(3aS,7aR)-5-[[methyl(propan-2-yl)sulfamoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole has a molecular weight of 275.42 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-[[methyl(propan-2-yl)sulfamoyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole is sourced from PubChem (CID 54947722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).