2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

C15H21FN2O3S — CID 120583978

IUPAC2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CC3CCCC(N)C3C2)cc1F
InChIInChI=1S/C15H21FN2O3S/c1-21-15-6-5-11(7-13(15)16)22(19,20)18-8-10-3-2-4-14(17)12(10)9-18/h5-7,10,12,14H,2-4,8-9,17H2,1H3
InChIKeySMYXMWXNJUYDKE-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.58
Rot. Bonds3

About 2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (PubChem CID 120583978) has the molecular formula C15H21FN2O3S and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
PubChem CID120583978
Molecular FormulaC15H21FN2O3S
Molecular Weight328.41 g/mol
Exact Mass328.13
IUPAC Name2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CC3CCCC(N)C3C2)cc1F
InChIInChI=1S/C15H21FN2O3S/c1-21-15-6-5-11(7-13(15)16)22(19,20)18-8-10-3-2-4-14(17)12(10)9-18/h5-7,10,12,14H,2-4,8-9,17H2,1H3
InChIKeySMYXMWXNJUYDKE-UHFFFAOYSA-N
XLogP1.58
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine with MolForge

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Related Compounds

2-(3,4-diethoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120583940
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-3-amine
CID 93217043
5-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]-2-fluorobenzonitrile
CID 120583854
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-2-methoxyaniline
CID 115558795
(3S)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993531
methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride
CID 120584080
2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867911
(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidine-3-carboxylic acid
CID 81127690
1-(3-fluoro-4-methoxyphenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine
CID 90593207
2-[3-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120584000
(3aS,6aR)-2-(3,4-difluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 173069403
4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]-2-chlorobenzonitrile
CID 120584093

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (CID 120583978) is 2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is COc1ccc(S(=O)(=O)N2CC3CCCC(N)C3C2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The InChIKey is SMYXMWXNJUYDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O3S/c1-21-15-6-5-11(7-13(15)16)22(19,20)18-8-10-3-2-4-14(17)12(10)9-18/h5-7,10,12,14H,2-4,8-9,17H2,1H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine has a molecular weight of 328.41 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is sourced from PubChem (CID 120583978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).