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

C25H32N2O6S — CID 166686700

IUPACN-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(NS(=O)(=O)C(C)C2COC2)c1
InChIInChI=1S/C25H32N2O6S/c1-16-8-9-17(2)22(10-16)25(28)27-12-23(31-4)24(13-27)33-21-7-5-6-20(11-21)26-34(29,30)18(3)19-14-32-15-19/h5-11,18-19,23-24,26H,12-15H2,1-4H3
InChIKeyNOSVPCHTVMSQKN-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.00
Rot. Bonds8

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

N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide (PubChem CID 166686700) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide
PubChem CID166686700
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC NameN-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(NS(=O)(=O)C(C)C2COC2)c1
InChIInChI=1S/C25H32N2O6S/c1-16-8-9-17(2)22(10-16)25(28)27-12-23(31-4)24(13-27)33-21-7-5-6-20(11-21)26-34(29,30)18(3)19-14-32-15-19/h5-11,18-19,23-24,26H,12-15H2,1-4H3
InChIKeyNOSVPCHTVMSQKN-UHFFFAOYSA-N
XLogP3.00
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide?
The IUPAC name of N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide (CID 166686700) is N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide.
What is the SMILES notation for N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide?
The canonical SMILES for N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide is COC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1cccc(NS(=O)(=O)C(C)C2COC2)c1.
What is the InChIKey of N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide?
The InChIKey is NOSVPCHTVMSQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-16-8-9-17(2)22(10-16)25(28)27-12-23(31-4)24(13-27)33-21-7-5-6-20(11-21)26-34(29,30)18(3)19-14-32-15-19/h5-11,18-19,23-24,26H,12-15H2,1-4H3.
What are the key properties of N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide?
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide has a molecular weight of 488.61 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-(oxetan-3-yl)ethanesulfonamide is sourced from PubChem (CID 166686700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).