(3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C20H24N2O4S — CID 124796759

IUPAC(3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@@](O)(c4cccnc4)[C@@H]3C2)cc1
InChIInChI=1S/C20H24N2O4S/c1-26-17-6-8-18(9-7-17)27(24,25)22-13-15-4-2-10-20(23,19(15)14-22)16-5-3-11-21-12-16/h3,5-9,11-12,15,19,23H,2,4,10,13-14H2,1H3/t15-,19+,20+/m0/s1
InChIKeyAZNSOJOXRDDJCJ-CWFSZBLJSA-N
MW388.49 g/mol
LogP2.40
Rot. Bonds4

About (3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 124796759) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is (3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID124796759
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name(3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@@](O)(c4cccnc4)[C@@H]3C2)cc1
InChIInChI=1S/C20H24N2O4S/c1-26-17-6-8-18(9-7-17)27(24,25)22-13-15-4-2-10-20(23,19(15)14-22)16-5-3-11-21-12-16/h3,5-9,11-12,15,19,23H,2,4,10,13-14H2,1H3/t15-,19+,20+/m0/s1
InChIKeyAZNSOJOXRDDJCJ-CWFSZBLJSA-N
XLogP2.40
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol with MolForge

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Launch Full Analysis

Related Compounds

2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 110223332
N-[4-[[(3aR,7R,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide
CID 124798107
N-[4-[[(3aR,7S,7aR)-7-hydroxy-7-pyridin-3-yl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]acetamide
CID 124798108
5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
CID 46953530
N-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-phenylbenzenesulfonamide
CID 11756479
(1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
CID 51596402
N-[1-(2-hydroxy-2-pyridin-3-ylcyclohexyl)piperidin-4-yl]-4-methoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10077105
2-methyl-1-pyridin-3-ylcyclopentan-1-ol
CID 65049879
1-[4-[[7-(furan-2-yl)-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]sulfonyl]phenyl]ethanone
CID 110223417
(3R)-1-(4-methoxyphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 1081627
1-(4-methoxyphenyl)sulfonyl-4-phenylazepan-4-ol
CID 25192455
3-[(2S)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]pyridine
CID 906684

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 124796759) is (3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is COc1ccc(S(=O)(=O)N2C[C@@H]3CCC[C@@](O)(c4cccnc4)[C@@H]3C2)cc1.
What is the InChIKey of (3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is AZNSOJOXRDDJCJ-CWFSZBLJSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-26-17-6-8-18(9-7-17)27(24,25)22-13-15-4-2-10-20(23,19(15)14-22)16-5-3-11-21-12-16/h3,5-9,11-12,15,19,23H,2,4,10,13-14H2,1H3/t15-,19+,20+/m0/s1.
What are the key properties of (3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 388.49 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-2-(4-methoxyphenyl)sulfonyl-4-pyridin-3-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 124796759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).