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

C28H38N2O6S — CID 142424274

IUPAC1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)ethanesulfonamide
SMILESCO[C@@H]1CN(C(=O)c2cc(C)ccc2C)C[C@H]1Oc1cccc(C(C)S(=O)(=O)N(C)C2CCOCC2)c1
InChIInChI=1S/C28H38N2O6S/c1-19-9-10-20(2)25(15-19)28(31)30-17-26(34-5)27(18-30)36-24-8-6-7-22(16-24)21(3)37(32,33)29(4)23-11-13-35-14-12-23/h6-10,15-16,21,23,26-27H,11-14,17-18H2,1-5H3/t21?,26-,27-/m1/s1
InChIKeyGCBKMGMRCOFSPW-NLERVIMMSA-N
MW530.69 g/mol
LogP3.72
Rot. Bonds8

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

1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)ethanesulfonamide (PubChem CID 142424274) has the molecular formula C28H38N2O6S and a molecular weight of 530.69 g/mol. Its IUPAC name is 1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)ethanesulfonamide.

Molecular Properties

Compound Name1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)ethanesulfonamide
PubChem CID142424274
Molecular FormulaC28H38N2O6S
Molecular Weight530.69 g/mol
Exact Mass530.25
IUPAC Name1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)ethanesulfonamide
SMILESCO[C@@H]1CN(C(=O)c2cc(C)ccc2C)C[C@H]1Oc1cccc(C(C)S(=O)(=O)N(C)C2CCOCC2)c1
InChIInChI=1S/C28H38N2O6S/c1-19-9-10-20(2)25(15-19)28(31)30-17-26(34-5)27(18-30)36-24-8-6-7-22(16-24)21(3)37(32,33)29(4)23-11-13-35-14-12-23/h6-10,15-16,21,23,26-27H,11-14,17-18H2,1-5H3/t21?,26-,27-/m1/s1
InChIKeyGCBKMGMRCOFSPW-NLERVIMMSA-N
XLogP3.72
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)ethanesulfonamide?
The IUPAC name of 1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)ethanesulfonamide (CID 142424274) is 1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)ethanesulfonamide.
What is the SMILES notation for 1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)ethanesulfonamide?
The canonical SMILES for 1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)ethanesulfonamide is CO[C@@H]1CN(C(=O)c2cc(C)ccc2C)C[C@H]1Oc1cccc(C(C)S(=O)(=O)N(C)C2CCOCC2)c1.
What is the InChIKey of 1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)ethanesulfonamide?
The InChIKey is GCBKMGMRCOFSPW-NLERVIMMSA-N. The full InChI is InChI=1S/C28H38N2O6S/c1-19-9-10-20(2)25(15-19)28(31)30-17-26(34-5)27(18-30)36-24-8-6-7-22(16-24)21(3)37(32,33)29(4)23-11-13-35-14-12-23/h6-10,15-16,21,23,26-27H,11-14,17-18H2,1-5H3/t21?,26-,27-/m1/s1.
What are the key properties of 1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)ethanesulfonamide?
1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)ethanesulfonamide has a molecular weight of 530.69 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-N-methyl-N-(oxan-4-yl)ethanesulfonamide is sourced from PubChem (CID 142424274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).