1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide

C29H38N2O6S — CID 142424285

IUPAC1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide
SMILESCO[C@@H]1CN(C(=O)c2c(C)cccc2C2CC2)C[C@H]1Oc1cccc(CS(=O)(=O)N(C)C2CCOCC2)c1
InChIInChI=1S/C29H38N2O6S/c1-20-6-4-9-25(22-10-11-22)28(20)29(32)31-17-26(35-3)27(18-31)37-24-8-5-7-21(16-24)19-38(33,34)30(2)23-12-14-36-15-13-23/h4-9,16,22-23,26-27H,10-15,17-19H2,1-3H3/t26-,27-/m1/s1
InChIKeyHHYLQXFTDNQULT-KAYWLYCHSA-N
MW542.70 g/mol
LogP3.73
Rot. Bonds9

About 1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide

1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide (PubChem CID 142424285) has the molecular formula C29H38N2O6S and a molecular weight of 542.70 g/mol. Its IUPAC name is 1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide.

Molecular Properties

Compound Name1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide
PubChem CID142424285
Molecular FormulaC29H38N2O6S
Molecular Weight542.70 g/mol
Exact Mass542.25
IUPAC Name1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide
SMILESCO[C@@H]1CN(C(=O)c2c(C)cccc2C2CC2)C[C@H]1Oc1cccc(CS(=O)(=O)N(C)C2CCOCC2)c1
InChIInChI=1S/C29H38N2O6S/c1-20-6-4-9-25(22-10-11-22)28(20)29(32)31-17-26(35-3)27(18-31)37-24-8-5-7-21(16-24)19-38(33,34)30(2)23-12-14-36-15-13-23/h4-9,16,22-23,26-27H,10-15,17-19H2,1-3H3/t26-,27-/m1/s1
InChIKeyHHYLQXFTDNQULT-KAYWLYCHSA-N
XLogP3.73
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (3S,4S)-3-methoxy-4-[3-[[methyl(oxan-4-yl)sulfamoyl]methyl]phenoxy]pyrrolidine-1-carboxylate
CID 155355986
1-[3-[1-(2,2-difluoro-2-phenylacetyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide
CID 155356137
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
1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-(2,2-dimethyloxan-4-yl)-N-methylmethanesulfonamide
CID 150498963
[3-[1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl] imidazole-1-sulfonate
CID 155356045
1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)ethanesulfonamide
CID 142424274
(2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone
CID 161347855
methyl 3-[[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]methylsulfonyl]-1,3-diazinane-1-carboxylate
CID 155382980
[(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
CID 166686521
(2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
CID 150768054
(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
CID 155356048
N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 142424388

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide?
The IUPAC name of 1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide (CID 142424285) is 1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide.
What is the SMILES notation for 1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide?
The canonical SMILES for 1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide is CO[C@@H]1CN(C(=O)c2c(C)cccc2C2CC2)C[C@H]1Oc1cccc(CS(=O)(=O)N(C)C2CCOCC2)c1.
What is the InChIKey of 1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide?
The InChIKey is HHYLQXFTDNQULT-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H38N2O6S/c1-20-6-4-9-25(22-10-11-22)28(20)29(32)31-17-26(35-3)27(18-31)37-24-8-5-7-21(16-24)19-38(33,34)30(2)23-12-14-36-15-13-23/h4-9,16,22-23,26-27H,10-15,17-19H2,1-3H3/t26-,27-/m1/s1.
What are the key properties of 1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide?
1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide has a molecular weight of 542.70 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,4R)-1-(2-cyclopropyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)methanesulfonamide is sourced from PubChem (CID 142424285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).