(3aS,5R,6R,7aR)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C18H28N2O4S — CID 172660210

IUPAC(3aS,5R,6R,7aR)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCOc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](N(C)C)[C@H](OC)C[C@H]3C2)cc1
InChIInChI=1S/C18H28N2O4S/c1-19(2)17-9-13-11-20(12-14(13)10-18(17)24-4)25(21,22)16-7-5-15(23-3)6-8-16/h5-8,13-14,17-18H,9-12H2,1-4H3/t13-,14+,17-,18-/m1/s1
InChIKeyJNLAYANYNULSHT-LTCOOKNTSA-N
MW368.50 g/mol
LogP1.67
Rot. Bonds5

About (3aS,5R,6R,7aR)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aS,5R,6R,7aR)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 172660210) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is (3aS,5R,6R,7aR)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aS,5R,6R,7aR)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID172660210
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name(3aS,5R,6R,7aR)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCOc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](N(C)C)[C@H](OC)C[C@H]3C2)cc1
InChIInChI=1S/C18H28N2O4S/c1-19(2)17-9-13-11-20(12-14(13)10-18(17)24-4)25(21,22)16-7-5-15(23-3)6-8-16/h5-8,13-14,17-18H,9-12H2,1-4H3/t13-,14+,17-,18-/m1/s1
InChIKeyJNLAYANYNULSHT-LTCOOKNTSA-N
XLogP1.67
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,5R,6R,7aR)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine with MolForge

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Related Compounds

(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172661403
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 172655794
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611
(2R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 51708398
(3aS,5R,6R,7aR)-2-[5-(4,5-dimethyl-1H-pyrazol-3-yl)furan-2-yl]sulfonyl-6-methoxy-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 172656079
2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681809
3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)sulfonylazetidine
CID 90595223
(1R,5S)-3-(4-methoxyphenyl)sulfonyl-9-piperidin-1-yl-3-azabicyclo[3.3.1]nonane
CID 51596402
N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxybenzenesulfonamide
CID 27528641
(2S)-4-(4-methoxyphenyl)sulfonyl-1-methyl-2-phenylpiperazine
CID 94915313
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6R,7aR)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aS,5R,6R,7aR)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 172660210) is (3aS,5R,6R,7aR)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aS,5R,6R,7aR)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aS,5R,6R,7aR)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is COc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](N(C)C)[C@H](OC)C[C@H]3C2)cc1.
What is the InChIKey of (3aS,5R,6R,7aR)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is JNLAYANYNULSHT-LTCOOKNTSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-19(2)17-9-13-11-20(12-14(13)10-18(17)24-4)25(21,22)16-7-5-15(23-3)6-8-16/h5-8,13-14,17-18H,9-12H2,1-4H3/t13-,14+,17-,18-/m1/s1.
What are the key properties of (3aS,5R,6R,7aR)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aS,5R,6R,7aR)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 368.50 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6R,7aR)-6-methoxy-2-(4-methoxyphenyl)sulfonyl-N,N-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 172660210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).