N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide

C27H30N2O6S — CID 142424388

IUPACN-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1cccc(O[C@@H]2CN(C(=O)c3c(C)cccc3C)C[C@H]2OC)c1
InChIInChI=1S/C27H30N2O6S/c1-18-9-7-10-19(2)26(18)27(30)29-16-23(34-4)24(17-29)35-21-12-8-11-20(15-21)28-36(31,32)25-14-6-5-13-22(25)33-3/h5-15,23-24,28H,16-17H2,1-4H3/t23-,24-/m1/s1
InChIKeyMTNBXXOYMVCEAJ-DNQXCXABSA-N
MW510.61 g/mol
LogP4.03
Rot. Bonds8

About N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide

N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide (PubChem CID 142424388) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
PubChem CID142424388
Molecular FormulaC27H30N2O6S
Molecular Weight510.61 g/mol
Exact Mass510.18
IUPAC NameN-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1cccc(O[C@@H]2CN(C(=O)c3c(C)cccc3C)C[C@H]2OC)c1
InChIInChI=1S/C27H30N2O6S/c1-18-9-7-10-19(2)26(18)27(30)29-16-23(34-4)24(17-29)35-21-12-8-11-20(15-21)28-36(31,32)25-14-6-5-13-22(25)33-3/h5-15,23-24,28H,16-17H2,1-4H3/t23-,24-/m1/s1
InChIKeyMTNBXXOYMVCEAJ-DNQXCXABSA-N
XLogP4.03
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-fluorobenzenesulfonamide
CID 142424354
N-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 155386452
N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide
CID 155386516
[(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
CID 166686521
N-[5-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-3-pyridinyl]-2-methoxybenzenesulfonamide
CID 142424350
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide
CID 155386562
N-[3-[[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide
CID 142424340
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide
CID 155386513
N-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 150535568
5-[[3-[(3S)-1-(2,6-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxy-N,N-dimethylthiophene-2-carboxamide
CID 151164003
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide
CID 166686700
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide (CID 142424388) is N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1cccc(O[C@@H]2CN(C(=O)c3c(C)cccc3C)C[C@H]2OC)c1.
What is the InChIKey of N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide?
The InChIKey is MTNBXXOYMVCEAJ-DNQXCXABSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-18-9-7-10-19(2)26(18)27(30)29-16-23(34-4)24(17-29)35-21-12-8-11-20(15-21)28-36(31,32)25-14-6-5-13-22(25)33-3/h5-15,23-24,28H,16-17H2,1-4H3/t23-,24-/m1/s1.
What are the key properties of N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide?
N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide has a molecular weight of 510.61 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 142424388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).