N-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide

C28H32N2O6S — CID 150535568

IUPACN-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
SMILESCOC[C@@H]1C[C@H](Oc2cccc(NS(=O)(=O)c3ccccc3OC)c2)CN1C(=O)c1cc(C)ccc1C
InChIInChI=1S/C28H32N2O6S/c1-19-12-13-20(2)25(14-19)28(31)30-17-24(16-22(30)18-34-3)36-23-9-7-8-21(15-23)29-37(32,33)27-11-6-5-10-26(27)35-4/h5-15,22,24,29H,16-18H2,1-4H3/t22-,24-/m0/s1
InChIKeyIETOSLBYLVKIML-UPVQGACJSA-N
MW524.64 g/mol
LogP4.42
Rot. Bonds9

About N-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide

N-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide (PubChem CID 150535568) has the molecular formula C28H32N2O6S and a molecular weight of 524.64 g/mol. Its IUPAC name is N-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
PubChem CID150535568
Molecular FormulaC28H32N2O6S
Molecular Weight524.64 g/mol
Exact Mass524.20
IUPAC NameN-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
SMILESCOC[C@@H]1C[C@H](Oc2cccc(NS(=O)(=O)c3ccccc3OC)c2)CN1C(=O)c1cc(C)ccc1C
InChIInChI=1S/C28H32N2O6S/c1-19-12-13-20(2)25(14-19)28(31)30-17-24(16-22(30)18-34-3)36-23-9-7-8-21(15-23)29-37(32,33)27-11-6-5-10-26(27)35-4/h5-15,22,24,29H,16-18H2,1-4H3/t22-,24-/m0/s1
InChIKeyIETOSLBYLVKIML-UPVQGACJSA-N
XLogP4.42
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-fluorobenzenesulfonamide
CID 142424354
N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 142424388
N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide
CID 155386516
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-[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-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-2-methoxybenzenesulfonamide
CID 25152522
2-methoxy-5-methyl-N-(3-methylphenyl)benzenesulfonamide
CID 967885
(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-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide (CID 150535568) is N-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide is COC[C@@H]1C[C@H](Oc2cccc(NS(=O)(=O)c3ccccc3OC)c2)CN1C(=O)c1cc(C)ccc1C.
What is the InChIKey of N-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide?
The InChIKey is IETOSLBYLVKIML-UPVQGACJSA-N. The full InChI is InChI=1S/C28H32N2O6S/c1-19-12-13-20(2)25(14-19)28(31)30-17-24(16-22(30)18-34-3)36-23-9-7-8-21(15-23)29-37(32,33)27-11-6-5-10-26(27)35-4/h5-15,22,24,29H,16-18H2,1-4H3/t22-,24-/m0/s1.
What are the key properties of N-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide?
N-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide has a molecular weight of 524.64 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 150535568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).