[3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone

C19H24N2O4S — CID 72879903

IUPAC[3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cccc(S(=O)(=O)N2C[C@H]3CC=CC[C@H]3C2)c1)N1CCOCC1
InChIInChI=1S/C19H24N2O4S/c22-19(20-8-10-25-11-9-20)15-6-3-7-18(12-15)26(23,24)21-13-16-4-1-2-5-17(16)14-21/h1-3,6-7,12,16-17H,4-5,8-11,13-14H2/t16-,17+
InChIKeyRDPGFOLLLZMHOS-CALCHBBNSA-N
MW376.48 g/mol
LogP1.75
Rot. Bonds3

About [3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone

[3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 72879903) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is [3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone
PubChem CID72879903
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name[3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cccc(S(=O)(=O)N2C[C@H]3CC=CC[C@H]3C2)c1)N1CCOCC1
InChIInChI=1S/C19H24N2O4S/c22-19(20-8-10-25-11-9-20)15-6-3-7-18(12-15)26(23,24)21-13-16-4-1-2-5-17(16)14-21/h1-3,6-7,12,16-17H,4-5,8-11,13-14H2/t16-,17+
InChIKeyRDPGFOLLLZMHOS-CALCHBBNSA-N
XLogP1.75
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

morpholin-4-yl-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 743019
[(3S)-3-methylpiperidin-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 8764281
(3-morpholin-4-ylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402219
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 2326568
3-(morpholine-4-carbonyl)benzenesulfonyl fluoride
CID 138989242
[3-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]-morpholin-4-ylmethanone
CID 110677156
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone
CID 9295928
methane;(3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 144625239
[3-(1,4-oxazepan-4-ylsulfonyl)phenyl]-thiomorpholin-4-ylmethanone
CID 72916871
[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)phenyl]-morpholin-4-ylmethanone
CID 46585758
(3-morpholin-4-ylsulfonylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2542470
[4-(ethylaminomethyl)piperidin-1-yl]-(3-morpholin-4-ylsulfonylphenyl)methanone;hydrochloride
CID 119646595

Frequently Asked Questions

What is the IUPAC name of [3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone (CID 72879903) is [3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone is O=C(c1cccc(S(=O)(=O)N2C[C@H]3CC=CC[C@H]3C2)c1)N1CCOCC1.
What is the InChIKey of [3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is RDPGFOLLLZMHOS-CALCHBBNSA-N. The full InChI is InChI=1S/C19H24N2O4S/c22-19(20-8-10-25-11-9-20)15-6-3-7-18(12-15)26(23,24)21-13-16-4-1-2-5-17(16)14-21/h1-3,6-7,12,16-17H,4-5,8-11,13-14H2/t16-,17+.
What are the key properties of [3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone?
[3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 376.48 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]sulfonyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 72879903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).