[(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone

C22H29N3O4S — CID 166686521

IUPAC[(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
SMILESCOc1cccc(C)c1C(=O)N1CC(OC)[C@H](Oc2cccc(NSN(C)C)c2)C1
InChIInChI=1S/C22H29N3O4S/c1-15-8-6-11-18(27-4)21(15)22(26)25-13-19(28-5)20(14-25)29-17-10-7-9-16(12-17)23-30-24(2)3/h6-12,19-20,23H,13-14H2,1-5H3/t19?,20-/m1/s1
InChIKeyZBYLIAHPZDUXFP-GFOWMXPYSA-N
MW431.56 g/mol
LogP3.46
Rot. Bonds8

About [(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone

[(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone (PubChem CID 166686521) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is [(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
PubChem CID166686521
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name[(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
SMILESCOc1cccc(C)c1C(=O)N1CC(OC)[C@H](Oc2cccc(NSN(C)C)c2)C1
InChIInChI=1S/C22H29N3O4S/c1-15-8-6-11-18(27-4)21(15)22(26)25-13-19(28-5)20(14-25)29-17-10-7-9-16(12-17)23-30-24(2)3/h6-12,19-20,23H,13-14H2,1-5H3/t19?,20-/m1/s1
InChIKeyZBYLIAHPZDUXFP-GFOWMXPYSA-N
XLogP3.46
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 142424388
(2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone
CID 166686648
methyl 3-[[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-methoxy-6-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]oxy]benzoate
CID 172668134
[3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166686707
(2,5-dimethylphenyl)-[3-methoxy-4-[3-[(3-methylpyrrolidin-1-yl)sulfanylamino]phenoxy]pyrrolidin-1-yl]methanone
CID 166686500
1-[(3R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-2-methylpropan-1-one
CID 166686444
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide
CID 155386562
1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide
CID 142424285
[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697717
5-[[3-[(3S)-1-(2,6-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxy-N,N-dimethylthiophene-2-carboxamide
CID 151164003
N-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-fluorobenzenesulfonamide
CID 142424354
1-[3-[(3R,4R)-1-(2-ethyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-fluoro-N-methyl-N-(oxan-4-yl)methanesulfonamide
CID 150291352

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone?
The IUPAC name of [(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone (CID 166686521) is [(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone.
What is the SMILES notation for [(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone?
The canonical SMILES for [(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone is COc1cccc(C)c1C(=O)N1CC(OC)[C@H](Oc2cccc(NSN(C)C)c2)C1.
What is the InChIKey of [(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone?
The InChIKey is ZBYLIAHPZDUXFP-GFOWMXPYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-15-8-6-11-18(27-4)21(15)22(26)25-13-19(28-5)20(14-25)29-17-10-7-9-16(12-17)23-30-24(2)3/h6-12,19-20,23H,13-14H2,1-5H3/t19?,20-/m1/s1.
What are the key properties of [(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone?
[(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone has a molecular weight of 431.56 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone is sourced from PubChem (CID 166686521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).