(3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C14H18ClFN2O2S — CID 43598576

IUPAC(3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3F)C[C@@H]2C1
InChIInChI=1S/C14H18ClFN2O2S/c15-11-2-4-14(13(16)6-11)21(19,20)18-7-9-1-3-12(17)5-10(9)8-18/h2,4,6,9-10,12H,1,3,5,7-8,17H2/t9-,10+,12?/m1/s1
InChIKeyZHVRDQQGFVLROV-WFCWDVHWSA-N
MW332.83 g/mol
LogP2.23
Rot. Bonds2

About (3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 43598576) has the molecular formula C14H18ClFN2O2S and a molecular weight of 332.83 g/mol. Its IUPAC name is (3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID43598576
Molecular FormulaC14H18ClFN2O2S
Molecular Weight332.83 g/mol
Exact Mass332.08
IUPAC Name(3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3F)C[C@@H]2C1
InChIInChI=1S/C14H18ClFN2O2S/c15-11-2-4-14(13(16)6-11)21(19,20)18-7-9-1-3-12(17)5-10(9)8-18/h2,4,6,9-10,12H,1,3,5,7-8,17H2/t9-,10+,12?/m1/s1
InChIKeyZHVRDQQGFVLROV-WFCWDVHWSA-N
XLogP2.23
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
CID 166273188
(3S,4R)-1-(4-chloro-2-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79410117
1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-4-ol
CID 43394316
(3aR,7aS)-2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 103302388
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidin-3-amine
CID 120894023
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63844683
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine
CID 60639529
1-(4-chloro-2-fluorophenyl)sulfonyl-N-methylpyrrolidin-3-amine;hydrochloride
CID 119963060
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carbaldehyde
CID 63845886
1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 18086440
2-[4-(chloromethyl)-2-fluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 115562788
(3aR,7aS)-2-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 61142846

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 43598576) is (3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is NC1CC[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3F)C[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is ZHVRDQQGFVLROV-WFCWDVHWSA-N. The full InChI is InChI=1S/C14H18ClFN2O2S/c15-11-2-4-14(13(16)6-11)21(19,20)18-7-9-1-3-12(17)5-10(9)8-18/h2,4,6,9-10,12H,1,3,5,7-8,17H2/t9-,10+,12?/m1/s1.
What are the key properties of (3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 332.83 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(4-chloro-2-fluorophenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 43598576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).