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

C11H23N3O2S — CID 114811337

IUPAC4-amino-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
SMILESCCCNS(=O)(=O)N1CC2CCCC(N)C2C1
InChIInChI=1S/C11H23N3O2S/c1-2-6-13-17(15,16)14-7-9-4-3-5-11(12)10(9)8-14/h9-11,13H,2-8,12H2,1H3
InChIKeyFDDDPXSVFPQFNJ-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.29
Rot. Bonds4

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

4-amino-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide (PubChem CID 114811337) has the molecular formula C11H23N3O2S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-amino-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide.

Molecular Properties

Compound Name4-amino-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
PubChem CID114811337
Molecular FormulaC11H23N3O2S
Molecular Weight261.39 g/mol
Exact Mass261.15
IUPAC Name4-amino-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
SMILESCCCNS(=O)(=O)N1CC2CCCC(N)C2C1
InChIInChI=1S/C11H23N3O2S/c1-2-6-13-17(15,16)14-7-9-4-3-5-11(12)10(9)8-14/h9-11,13H,2-8,12H2,1H3
InChIKeyFDDDPXSVFPQFNJ-UHFFFAOYSA-N
XLogP0.29
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-amino-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide with MolForge

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Related Compounds

4-hydroxy-N-propyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide
CID 114809776
ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate
CID 114465316
4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
CID 114959446
3-amino-N-propylpiperidine-1-sulfonamide
CID 114803216
3,5-dimethyl-N-propylpiperidine-1-sulfonamide
CID 43243297
2-pyrrolidin-1-ylsulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583882
2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583995
2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583874
2-(2,4,6-trimethylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120583938
3-amino-3-propan-2-yl-N-propylazetidine-1-sulfonamide
CID 114812862
3-ethyl-4-hydroxy-N-propylpiperidine-1-sulfonamide
CID 114809965
2-(3,4-diethoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120583940

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide?
The IUPAC name of 4-amino-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide (CID 114811337) is 4-amino-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide.
What is the SMILES notation for 4-amino-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide?
The canonical SMILES for 4-amino-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide is CCCNS(=O)(=O)N1CC2CCCC(N)C2C1.
What is the InChIKey of 4-amino-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide?
The InChIKey is FDDDPXSVFPQFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2S/c1-2-6-13-17(15,16)14-7-9-4-3-5-11(12)10(9)8-14/h9-11,13H,2-8,12H2,1H3.
What are the key properties of 4-amino-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide?
4-amino-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide has a molecular weight of 261.39 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-propyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide is sourced from PubChem (CID 114811337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).