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

C14H18Cl3FN2O2S — CID 120713485

IUPAC2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
SMILESCl.NC1CCCC2CN(S(=O)(=O)c3ccc(Cl)c(F)c3Cl)CC12
InChIInChI=1S/C14H17Cl2FN2O2S.ClH/c15-10-4-5-12(13(16)14(10)17)22(20,21)19-6-8-2-1-3-11(18)9(8)7-19;/h4-5,8-9,11H,1-3,6-7,18H2;1H
InChIKeyNCAYKSBFDJLKJZ-UHFFFAOYSA-N
MW403.73 g/mol
LogP3.30
Rot. Bonds2

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

2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride (PubChem CID 120713485) has the molecular formula C14H18Cl3FN2O2S and a molecular weight of 403.73 g/mol. Its IUPAC name is 2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride.

Molecular Properties

Compound Name2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
PubChem CID120713485
Molecular FormulaC14H18Cl3FN2O2S
Molecular Weight403.73 g/mol
Exact Mass402.01
IUPAC Name2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
SMILESCl.NC1CCCC2CN(S(=O)(=O)c3ccc(Cl)c(F)c3Cl)CC12
InChIInChI=1S/C14H17Cl2FN2O2S.ClH/c15-10-4-5-12(13(16)14(10)17)22(20,21)19-6-8-2-1-3-11(18)9(8)7-19;/h4-5,8-9,11H,1-3,6-7,18H2;1H
InChIKeyNCAYKSBFDJLKJZ-UHFFFAOYSA-N
XLogP3.30
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.73
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dichlorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120584113
2-(2-chloro-4-nitrophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583993
5-(2,4-dichloro-3-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 103089094
2-(5-chlorothiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583982
1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine-4-carbonitrile
CID 91651723
(3R)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpyrrolidin-3-ol
CID 103088611
4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]-2-chlorobenzonitrile
CID 120584093
2-[2-(trifluoromethoxy)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 120584128
4-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
CID 103089679
3-(bromomethyl)-1-(2,4-dichloro-3-fluorophenyl)sulfonylpiperidine
CID 103089696
(3S,4S)-1-(2,4-dichloro-3-fluorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 99828026
4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
CID 114959446

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The IUPAC name of 2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride (CID 120713485) is 2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride.
What is the SMILES notation for 2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The canonical SMILES for 2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride is Cl.NC1CCCC2CN(S(=O)(=O)c3ccc(Cl)c(F)c3Cl)CC12.
What is the InChIKey of 2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The InChIKey is NCAYKSBFDJLKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2FN2O2S.ClH/c15-10-4-5-12(13(16)14(10)17)22(20,21)19-6-8-2-1-3-11(18)9(8)7-19;/h4-5,8-9,11H,1-3,6-7,18H2;1H.
What are the key properties of 2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride has a molecular weight of 403.73 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-3-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride is sourced from PubChem (CID 120713485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).