2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride

C17H27ClN2O3S — CID 120583995

IUPAC2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
SMILESCCCOc1ccc(S(=O)(=O)N2CC3CCCC(N)C3C2)cc1.Cl
InChIInChI=1S/C17H26N2O3S.ClH/c1-2-10-22-14-6-8-15(9-7-14)23(20,21)19-11-13-4-3-5-17(18)16(13)12-19;/h6-9,13,16-17H,2-5,10-12,18H2,1H3;1H
InChIKeyCVRWONUSJGDTQC-UHFFFAOYSA-N
MW374.93 g/mol
LogP2.65
Rot. Bonds5

About 2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride

2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride (PubChem CID 120583995) has the molecular formula C17H27ClN2O3S and a molecular weight of 374.93 g/mol. Its IUPAC name is 2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride.

Molecular Properties

Compound Name2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
PubChem CID120583995
Molecular FormulaC17H27ClN2O3S
Molecular Weight374.93 g/mol
Exact Mass374.14
IUPAC Name2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
SMILESCCCOc1ccc(S(=O)(=O)N2CC3CCCC(N)C3C2)cc1.Cl
InChIInChI=1S/C17H26N2O3S.ClH/c1-2-10-22-14-6-8-15(9-7-14)23(20,21)19-11-13-4-3-5-17(18)16(13)12-19;/h6-9,13,16-17H,2-5,10-12,18H2,1H3;1H
InChIKeyCVRWONUSJGDTQC-UHFFFAOYSA-N
XLogP2.65
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.93
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride 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
1-(4-propoxyphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959067
2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)phenoxy]ethanamine
CID 115562926
methyl 4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]benzoate;hydrochloride
CID 120584080
(3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine
CID 2294126
[1-(4-propoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971933
(3S,4R)-4-phenyl-1-(4-propoxyphenyl)sulfonylpyrrolidin-3-amine
CID 120766829
1-(4-propoxyphenyl)sulfonylpyrrolidine
CID 60755176
2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583874
1-[4-(3-methylbutoxy)phenyl]sulfonylpiperidin-3-amine;hydrochloride
CID 119959783
1-(4-propoxyphenyl)sulfonylpyrrolidin-3-ol
CID 62917470
3,3-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidin-4-amine
CID 120779463

Frequently Asked Questions

What is the IUPAC name of 2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The IUPAC name of 2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride (CID 120583995) is 2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride.
What is the SMILES notation for 2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The canonical SMILES for 2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride is CCCOc1ccc(S(=O)(=O)N2CC3CCCC(N)C3C2)cc1.Cl.
What is the InChIKey of 2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The InChIKey is CVRWONUSJGDTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S.ClH/c1-2-10-22-14-6-8-15(9-7-14)23(20,21)19-11-13-4-3-5-17(18)16(13)12-19;/h6-9,13,16-17H,2-5,10-12,18H2,1H3;1H.
What are the key properties of 2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride has a molecular weight of 374.93 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propoxyphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride is sourced from PubChem (CID 120583995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).