3-(2-fluorophenyl)-1-hydroxy-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)-4-phenylmethoxybutane-2-sulfonamide

C30H36FNO7S — CID 70855573

IUPAC3-(2-fluorophenyl)-1-hydroxy-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)-4-phenylmethoxybutane-2-sulfonamide
SMILESCOc1ccc(C(C)N(C)S(=O)(=O)C(CO)C(COCc2ccccc2)(c2ccccc2F)C2OC(C)O2)cc1
InChIInChI=1S/C30H36FNO7S/c1-21(24-14-16-25(36-4)17-15-24)32(3)40(34,35)28(18-33)30(29-38-22(2)39-29,26-12-8-9-13-27(26)31)20-37-19-23-10-6-5-7-11-23/h5-17,21-22,28-29,33H,18-20H2,1-4H3
InChIKeyRMFSOXKAUQDBIH-UHFFFAOYSA-N
MW573.68 g/mol
LogP4.39
Rot. Bonds13

About 3-(2-fluorophenyl)-1-hydroxy-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)-4-phenylmethoxybutane-2-sulfonamide

3-(2-fluorophenyl)-1-hydroxy-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)-4-phenylmethoxybutane-2-sulfonamide (PubChem CID 70855573) has the molecular formula C30H36FNO7S and a molecular weight of 573.68 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-hydroxy-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)-4-phenylmethoxybutane-2-sulfonamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-hydroxy-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)-4-phenylmethoxybutane-2-sulfonamide
PubChem CID70855573
Molecular FormulaC30H36FNO7S
Molecular Weight573.68 g/mol
Exact Mass573.22
IUPAC Name3-(2-fluorophenyl)-1-hydroxy-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)-4-phenylmethoxybutane-2-sulfonamide
SMILESCOc1ccc(C(C)N(C)S(=O)(=O)C(CO)C(COCc2ccccc2)(c2ccccc2F)C2OC(C)O2)cc1
InChIInChI=1S/C30H36FNO7S/c1-21(24-14-16-25(36-4)17-15-24)32(3)40(34,35)28(18-33)30(29-38-22(2)39-29,26-12-8-9-13-27(26)31)20-37-19-23-10-6-5-7-11-23/h5-17,21-22,28-29,33H,18-20H2,1-4H3
InChIKeyRMFSOXKAUQDBIH-UHFFFAOYSA-N
XLogP4.39
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.68
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-hydroxy-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)-4-phenylmethoxybutane-2-sulfonamide?
The IUPAC name of 3-(2-fluorophenyl)-1-hydroxy-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)-4-phenylmethoxybutane-2-sulfonamide (CID 70855573) is 3-(2-fluorophenyl)-1-hydroxy-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)-4-phenylmethoxybutane-2-sulfonamide.
What is the SMILES notation for 3-(2-fluorophenyl)-1-hydroxy-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)-4-phenylmethoxybutane-2-sulfonamide?
The canonical SMILES for 3-(2-fluorophenyl)-1-hydroxy-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)-4-phenylmethoxybutane-2-sulfonamide is COc1ccc(C(C)N(C)S(=O)(=O)C(CO)C(COCc2ccccc2)(c2ccccc2F)C2OC(C)O2)cc1.
What is the InChIKey of 3-(2-fluorophenyl)-1-hydroxy-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)-4-phenylmethoxybutane-2-sulfonamide?
The InChIKey is RMFSOXKAUQDBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FNO7S/c1-21(24-14-16-25(36-4)17-15-24)32(3)40(34,35)28(18-33)30(29-38-22(2)39-29,26-12-8-9-13-27(26)31)20-37-19-23-10-6-5-7-11-23/h5-17,21-22,28-29,33H,18-20H2,1-4H3.
What are the key properties of 3-(2-fluorophenyl)-1-hydroxy-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)-4-phenylmethoxybutane-2-sulfonamide?
3-(2-fluorophenyl)-1-hydroxy-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)-4-phenylmethoxybutane-2-sulfonamide has a molecular weight of 573.68 g/mol, XLogP of 4.39, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-hydroxy-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)-4-phenylmethoxybutane-2-sulfonamide is sourced from PubChem (CID 70855573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).