N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide

C28H32N2O6S — CID 155386516

IUPACN-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1cc(OC2CN(C(=O)c3cc(C)ccc3C)CC2OC)ccc1C
InChIInChI=1S/C28H32N2O6S/c1-18-10-11-19(2)22(14-18)28(31)30-16-25(35-5)26(17-30)36-21-13-12-20(3)23(15-21)29-37(32,33)27-9-7-6-8-24(27)34-4/h6-15,25-26,29H,16-17H2,1-5H3
InChIKeyYWYHANDFFAPGGK-UHFFFAOYSA-N
MW524.64 g/mol
LogP4.34
Rot. Bonds8

About N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide

N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide (PubChem CID 155386516) has the molecular formula C28H32N2O6S and a molecular weight of 524.64 g/mol. Its IUPAC name is N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide
PubChem CID155386516
Molecular FormulaC28H32N2O6S
Molecular Weight524.64 g/mol
Exact Mass524.20
IUPAC NameN-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1cc(OC2CN(C(=O)c3cc(C)ccc3C)CC2OC)ccc1C
InChIInChI=1S/C28H32N2O6S/c1-18-10-11-19(2)22(14-18)28(31)30-16-25(35-5)26(17-30)36-21-13-12-20(3)23(15-21)29-37(32,33)27-9-7-6-8-24(27)34-4/h6-15,25-26,29H,16-17H2,1-5H3
InChIKeyYWYHANDFFAPGGK-UHFFFAOYSA-N
XLogP4.34
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-3-pyridinyl]-2-methoxybenzenesulfonamide
CID 142424350
N-[3-[(3R,4R)-1-(2,5-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-[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]benzenesulfonamide
CID 155386562
N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 142424388
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide
CID 155386513
[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697717
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide
CID 166686700
(2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone
CID 161347855
(2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone
CID 155356189
(2,5-dimethylphenyl)-[3-methoxy-4-[3-[[2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
CID 155356048

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide (CID 155386516) is N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1cc(OC2CN(C(=O)c3cc(C)ccc3C)CC2OC)ccc1C.
What is the InChIKey of N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide?
The InChIKey is YWYHANDFFAPGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6S/c1-18-10-11-19(2)22(14-18)28(31)30-16-25(35-5)26(17-30)36-21-13-12-20(3)23(15-21)29-37(32,33)27-9-7-6-8-24(27)34-4/h6-15,25-26,29H,16-17H2,1-5H3.
What are the key properties of N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide?
N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide has a molecular weight of 524.64 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 155386516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).