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

C26H29N3O6S — CID 142424350

IUPACN-[5-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-3-pyridinyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1cncc(O[C@@H]2CN(C(=O)c3cc(C)ccc3C)C[C@H]2OC)c1
InChIInChI=1S/C26H29N3O6S/c1-17-9-10-18(2)21(11-17)26(30)29-15-23(34-4)24(16-29)35-20-12-19(13-27-14-20)28-36(31,32)25-8-6-5-7-22(25)33-3/h5-14,23-24,28H,15-16H2,1-4H3/t23-,24-/m1/s1
InChIKeyYVZZMNWIHJOJOQ-DNQXCXABSA-N
MW511.60 g/mol
LogP3.43
Rot. Bonds8

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

N-[5-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-3-pyridinyl]-2-methoxybenzenesulfonamide (PubChem CID 142424350) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is N-[5-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-3-pyridinyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-3-pyridinyl]-2-methoxybenzenesulfonamide
PubChem CID142424350
Molecular FormulaC26H29N3O6S
Molecular Weight511.60 g/mol
Exact Mass511.18
IUPAC NameN-[5-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-3-pyridinyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1cncc(O[C@@H]2CN(C(=O)c3cc(C)ccc3C)C[C@H]2OC)c1
InChIInChI=1S/C26H29N3O6S/c1-17-9-10-18(2)21(11-17)26(30)29-15-23(34-4)24(16-29)35-20-12-19(13-27-14-20)28-36(31,32)25-8-6-5-7-22(25)33-3/h5-14,23-24,28H,15-16H2,1-4H3/t23-,24-/m1/s1
InChIKeyYVZZMNWIHJOJOQ-DNQXCXABSA-N
XLogP3.43
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-3-pyridinyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[5-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-3-pyridinyl]-2-methoxybenzenesulfonamide (CID 142424350) is N-[5-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-3-pyridinyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[5-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-3-pyridinyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[5-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-3-pyridinyl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1cncc(O[C@@H]2CN(C(=O)c3cc(C)ccc3C)C[C@H]2OC)c1.
What is the InChIKey of N-[5-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-3-pyridinyl]-2-methoxybenzenesulfonamide?
The InChIKey is YVZZMNWIHJOJOQ-DNQXCXABSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-17-9-10-18(2)21(11-17)26(30)29-15-23(34-4)24(16-29)35-20-12-19(13-27-14-20)28-36(31,32)25-8-6-5-7-22(25)33-3/h5-14,23-24,28H,15-16H2,1-4H3/t23-,24-/m1/s1.
What are the key properties of N-[5-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-3-pyridinyl]-2-methoxybenzenesulfonamide?
N-[5-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-3-pyridinyl]-2-methoxybenzenesulfonamide has a molecular weight of 511.60 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-3-pyridinyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 142424350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).