1-[3-[(3R,4R)-1-(2-ethyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-fluoro-N-methyl-N-(oxan-4-yl)methanesulfonamide

C28H37FN2O6S — CID 150291352

IUPAC1-[3-[(3R,4R)-1-(2-ethyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-fluoro-N-methyl-N-(oxan-4-yl)methanesulfonamide
SMILESCCc1cccc(C)c1C(=O)N1C[C@@H](OC)[C@H](Oc2cccc(C(F)S(=O)(=O)N(C)C3CCOCC3)c2)C1
InChIInChI=1S/C28H37FN2O6S/c1-5-20-9-6-8-19(2)26(20)28(32)31-17-24(35-4)25(18-31)37-23-11-7-10-21(16-23)27(29)38(33,34)30(3)22-12-14-36-15-13-22/h6-11,16,22,24-25,27H,5,12-15,17-18H2,1-4H3/t24-,25-,27?/m1/s1
InChIKeyGHQQBLJBXPKISX-ATPQGXJXSA-N
MW548.68 g/mol
LogP3.88
Rot. Bonds9

About 1-[3-[(3R,4R)-1-(2-ethyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-fluoro-N-methyl-N-(oxan-4-yl)methanesulfonamide

1-[3-[(3R,4R)-1-(2-ethyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-fluoro-N-methyl-N-(oxan-4-yl)methanesulfonamide (PubChem CID 150291352) has the molecular formula C28H37FN2O6S and a molecular weight of 548.68 g/mol. Its IUPAC name is 1-[3-[(3R,4R)-1-(2-ethyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-fluoro-N-methyl-N-(oxan-4-yl)methanesulfonamide.

Molecular Properties

Compound Name1-[3-[(3R,4R)-1-(2-ethyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-fluoro-N-methyl-N-(oxan-4-yl)methanesulfonamide
PubChem CID150291352
Molecular FormulaC28H37FN2O6S
Molecular Weight548.68 g/mol
Exact Mass548.24
IUPAC Name1-[3-[(3R,4R)-1-(2-ethyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-fluoro-N-methyl-N-(oxan-4-yl)methanesulfonamide
SMILESCCc1cccc(C)c1C(=O)N1C[C@@H](OC)[C@H](Oc2cccc(C(F)S(=O)(=O)N(C)C3CCOCC3)c2)C1
InChIInChI=1S/C28H37FN2O6S/c1-5-20-9-6-8-19(2)26(20)28(32)31-17-24(35-4)25(18-31)37-23-11-7-10-21(16-23)27(29)38(33,34)30(3)22-12-14-36-15-13-22/h6-11,16,22,24-25,27H,5,12-15,17-18H2,1-4H3/t24-,25-,27?/m1/s1
InChIKeyGHQQBLJBXPKISX-ATPQGXJXSA-N
XLogP3.88
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(3R,4R)-1-(2-ethyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-fluoro-N-methyl-N-(oxan-4-yl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,4R)-1-(2-ethyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-fluoro-N-methyl-N-(oxan-4-yl)methanesulfonamide?
The IUPAC name of 1-[3-[(3R,4R)-1-(2-ethyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-fluoro-N-methyl-N-(oxan-4-yl)methanesulfonamide (CID 150291352) is 1-[3-[(3R,4R)-1-(2-ethyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-fluoro-N-methyl-N-(oxan-4-yl)methanesulfonamide.
What is the SMILES notation for 1-[3-[(3R,4R)-1-(2-ethyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-fluoro-N-methyl-N-(oxan-4-yl)methanesulfonamide?
The canonical SMILES for 1-[3-[(3R,4R)-1-(2-ethyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-fluoro-N-methyl-N-(oxan-4-yl)methanesulfonamide is CCc1cccc(C)c1C(=O)N1C[C@@H](OC)[C@H](Oc2cccc(C(F)S(=O)(=O)N(C)C3CCOCC3)c2)C1.
What is the InChIKey of 1-[3-[(3R,4R)-1-(2-ethyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-fluoro-N-methyl-N-(oxan-4-yl)methanesulfonamide?
The InChIKey is GHQQBLJBXPKISX-ATPQGXJXSA-N. The full InChI is InChI=1S/C28H37FN2O6S/c1-5-20-9-6-8-19(2)26(20)28(32)31-17-24(35-4)25(18-31)37-23-11-7-10-21(16-23)27(29)38(33,34)30(3)22-12-14-36-15-13-22/h6-11,16,22,24-25,27H,5,12-15,17-18H2,1-4H3/t24-,25-,27?/m1/s1.
What are the key properties of 1-[3-[(3R,4R)-1-(2-ethyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-fluoro-N-methyl-N-(oxan-4-yl)methanesulfonamide?
1-[3-[(3R,4R)-1-(2-ethyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-fluoro-N-methyl-N-(oxan-4-yl)methanesulfonamide has a molecular weight of 548.68 g/mol, XLogP of 3.88, 9 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-ethyl-6-methylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-1-fluoro-N-methyl-N-(oxan-4-yl)methanesulfonamide is sourced from PubChem (CID 150291352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).