N-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide

C26H29N3O5S — CID 155386452

IUPACN-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1cccc(O[C@@H]2CN(C(=O)c3cc(C)ccc3C)C[C@H]2N)c1
InChIInChI=1S/C26H29N3O5S/c1-17-11-12-18(2)21(13-17)26(30)29-15-22(27)24(16-29)34-20-8-6-7-19(14-20)28-35(31,32)25-10-5-4-9-23(25)33-3/h4-14,22,24,28H,15-16,27H2,1-3H3/t22-,24-/m1/s1
InChIKeyHCGMLAPCPJEOPU-ISKFKSNPSA-N
MW495.60 g/mol
LogP3.34
Rot. Bonds7

About N-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide

N-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide (PubChem CID 155386452) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
PubChem CID155386452
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC NameN-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1cccc(O[C@@H]2CN(C(=O)c3cc(C)ccc3C)C[C@H]2N)c1
InChIInChI=1S/C26H29N3O5S/c1-17-11-12-18(2)21(13-17)26(30)29-15-22(27)24(16-29)34-20-8-6-7-19(14-20)28-35(31,32)25-10-5-4-9-23(25)33-3/h4-14,22,24,28H,15-16,27H2,1-3H3/t22-,24-/m1/s1
InChIKeyHCGMLAPCPJEOPU-ISKFKSNPSA-N
XLogP3.34
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.34
H-Bond Donors ≤ 52
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)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide
CID 142424340
N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide
CID 155386516
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide
CID 155386562
N-[5-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-3-pyridinyl]-2-methoxybenzenesulfonamide
CID 142424350
N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 142424388
N-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 150535568
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide
CID 155386513
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide
CID 166686700
[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697717
[(3R,4R)-3-(3-aminophenoxy)-4-fluoropyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 142424364
(2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone
CID 166686648

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide (CID 155386452) is N-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1cccc(O[C@@H]2CN(C(=O)c3cc(C)ccc3C)C[C@H]2N)c1.
What is the InChIKey of N-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide?
The InChIKey is HCGMLAPCPJEOPU-ISKFKSNPSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-17-11-12-18(2)21(13-17)26(30)29-15-22(27)24(16-29)34-20-8-6-7-19(14-20)28-35(31,32)25-10-5-4-9-23(25)33-3/h4-14,22,24,28H,15-16,27H2,1-3H3/t22-,24-/m1/s1.
What are the key properties of N-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide?
N-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide has a molecular weight of 495.60 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 155386452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).