N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide

C26H28N2O5S — CID 155386562

IUPACN-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H28N2O5S/c1-18-12-13-19(2)23(14-18)26(29)28-16-24(32-3)25(17-28)33-21-9-7-8-20(15-21)27-34(30,31)22-10-5-4-6-11-22/h4-15,24-25,27H,16-17H2,1-3H3
InChIKeyCQBGKJNNDQAGNN-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.02
Rot. Bonds7

About N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide

N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide (PubChem CID 155386562) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide
PubChem CID155386562
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC NameN-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H28N2O5S/c1-18-12-13-19(2)23(14-18)26(29)28-16-24(32-3)25(17-28)33-21-9-7-8-20(15-21)27-34(30,31)22-10-5-4-6-11-22/h4-15,24-25,27H,16-17H2,1-3H3
InChIKeyCQBGKJNNDQAGNN-UHFFFAOYSA-N
XLogP4.02
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[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
N-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 155386452
(2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone
CID 166686648
N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide
CID 155386516
[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697717
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-[[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]amino]phenyl]-2-methoxybenzenesulfonamide
CID 142424340
(2,5-dimethylphenyl)-[3-methoxy-4-[3-[(3-methylpyrrolidin-1-yl)sulfanylamino]phenoxy]pyrrolidin-1-yl]methanone
CID 166686500
(2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone
CID 161347855

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide?
The IUPAC name of N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide (CID 155386562) is N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide is COC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide?
The InChIKey is CQBGKJNNDQAGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-18-12-13-19(2)23(14-18)26(29)28-16-24(32-3)25(17-28)33-21-9-7-8-20(15-21)27-34(30,31)22-10-5-4-6-11-22/h4-15,24-25,27H,16-17H2,1-3H3.
What are the key properties of N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide?
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide has a molecular weight of 480.59 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide is sourced from PubChem (CID 155386562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).