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

C23H30N2O5S — CID 155386513

IUPACN-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(OC2CN(C(=O)c3cc(C)ccc3C)CC2OC)c1
InChIInChI=1S/C23H30N2O5S/c1-5-11-31(27,28)24-18-7-6-8-19(13-18)30-22-15-25(14-21(22)29-4)23(26)20-12-16(2)9-10-17(20)3/h6-10,12-13,21-22,24H,5,11,14-15H2,1-4H3
InChIKeyDKNUHPZEIGXTCD-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.37
Rot. Bonds8

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

N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide (PubChem CID 155386513) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide
PubChem CID155386513
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC NameN-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(OC2CN(C(=O)c3cc(C)ccc3C)CC2OC)c1
InChIInChI=1S/C23H30N2O5S/c1-5-11-31(27,28)24-18-7-6-8-19(13-18)30-22-15-25(14-21(22)29-4)23(26)20-12-16(2)9-10-17(20)3/h6-10,12-13,21-22,24H,5,11,14-15H2,1-4H3
InChIKeyDKNUHPZEIGXTCD-UHFFFAOYSA-N
XLogP3.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide
CID 155386562
(2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone
CID 161347855
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]-1-(oxetan-3-yl)ethanesulfonamide
CID 166686700
[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697717
(2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone
CID 166686648
(2,5-dimethylphenyl)-[3-methoxy-4-[3-[(3-methylpyrrolidin-1-yl)sulfanylamino]phenoxy]pyrrolidin-1-yl]methanone
CID 166686500
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
[3-[3-(5-azaspiro[2.4]heptan-5-ylsulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166686707
[3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 155386449
N-[5-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-3-pyridinyl]-2-methoxybenzenesulfonamide
CID 142424350

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide (CID 155386513) is N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(OC2CN(C(=O)c3cc(C)ccc3C)CC2OC)c1.
What is the InChIKey of N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide?
The InChIKey is DKNUHPZEIGXTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-5-11-31(27,28)24-18-7-6-8-19(13-18)30-22-15-25(14-21(22)29-4)23(26)20-12-16(2)9-10-17(20)3/h6-10,12-13,21-22,24H,5,11,14-15H2,1-4H3.
What are the key properties of N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide?
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide has a molecular weight of 446.57 g/mol, XLogP of 3.37, 8 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]propane-1-sulfonamide is sourced from PubChem (CID 155386513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).