4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide

C8H17N3O2S — CID 114959446

IUPAC4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
SMILESNC1CCCC2CN(S(N)(=O)=O)CC12
InChIInChI=1S/C8H17N3O2S/c9-8-3-1-2-6-4-11(5-7(6)8)14(10,12)13/h6-8H,1-5,9H2,(H2,10,12,13)
InChIKeyKZIZELMEANASGQ-UHFFFAOYSA-N
MW219.31 g/mol
LogP-0.75
Rot. Bonds1

About 4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide

4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide (PubChem CID 114959446) has the molecular formula C8H17N3O2S and a molecular weight of 219.31 g/mol. Its IUPAC name is 4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide.

Molecular Properties

Compound Name4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
PubChem CID114959446
Molecular FormulaC8H17N3O2S
Molecular Weight219.31 g/mol
Exact Mass219.10
IUPAC Name4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
SMILESNC1CCCC2CN(S(N)(=O)=O)CC12
InChIInChI=1S/C8H17N3O2S/c9-8-3-1-2-6-4-11(5-7(6)8)14(10,12)13/h6-8H,1-5,9H2,(H2,10,12,13)
InChIKeyKZIZELMEANASGQ-UHFFFAOYSA-N
XLogP-0.75
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583882
4-amino-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
CID 114811337
2-(2,4,6-trimethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120583938
2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120584113
ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate
CID 114465316
2-(5-chlorothiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583982
2-(5-bromo-3-methyltriazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 106467149
2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120713485
2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583874
4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]-2-chlorobenzonitrile
CID 120584093
methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride
CID 120584080
2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120584128

Frequently Asked Questions

What is the IUPAC name of 4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide?
The IUPAC name of 4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide (CID 114959446) is 4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide.
What is the SMILES notation for 4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide?
The canonical SMILES for 4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide is NC1CCCC2CN(S(N)(=O)=O)CC12.
What is the InChIKey of 4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide?
The InChIKey is KZIZELMEANASGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2S/c9-8-3-1-2-6-4-11(5-7(6)8)14(10,12)13/h6-8H,1-5,9H2,(H2,10,12,13).
What are the key properties of 4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide?
4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide has a molecular weight of 219.31 g/mol, XLogP of -0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide is sourced from PubChem (CID 114959446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).