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

C28H32FNO6S — CID 70855565

IUPAC2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-(4-methyl-1,3-dioxetan-2-yl)-3-phenylmethoxypropane-1-sulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)CC(COCc2ccccc2)(c2ccccc2F)C2OC(C)O2)cc1
InChIInChI=1S/C28H32FNO6S/c1-21-35-27(36-21)28(25-11-7-8-12-26(25)29,19-34-18-23-9-5-4-6-10-23)20-37(31,32)30(2)17-22-13-15-24(33-3)16-14-22/h4-16,21,27H,17-20H2,1-3H3
InChIKeyAMYSJNQPPLGRQH-UHFFFAOYSA-N
MW529.63 g/mol
LogP4.47
Rot. Bonds12

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

2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-(4-methyl-1,3-dioxetan-2-yl)-3-phenylmethoxypropane-1-sulfonamide (PubChem CID 70855565) has the molecular formula C28H32FNO6S and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-(4-methyl-1,3-dioxetan-2-yl)-3-phenylmethoxypropane-1-sulfonamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-(4-methyl-1,3-dioxetan-2-yl)-3-phenylmethoxypropane-1-sulfonamide
PubChem CID70855565
Molecular FormulaC28H32FNO6S
Molecular Weight529.63 g/mol
Exact Mass529.19
IUPAC Name2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-(4-methyl-1,3-dioxetan-2-yl)-3-phenylmethoxypropane-1-sulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)CC(COCc2ccccc2)(c2ccccc2F)C2OC(C)O2)cc1
InChIInChI=1S/C28H32FNO6S/c1-21-35-27(36-21)28(25-11-7-8-12-26(25)29,19-34-18-23-9-5-4-6-10-23)20-37(31,32)30(2)17-22-13-15-24(33-3)16-14-22/h4-16,21,27H,17-20H2,1-3H3
InChIKeyAMYSJNQPPLGRQH-UHFFFAOYSA-N
XLogP4.47
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-(4-methyl-1,3-dioxetan-2-yl)-3-phenylmethoxypropane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-(4-methyl-1,3-dioxetan-2-yl)-3-phenylmethoxypropane-1-sulfonamide?
The IUPAC name of 2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-(4-methyl-1,3-dioxetan-2-yl)-3-phenylmethoxypropane-1-sulfonamide (CID 70855565) is 2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-(4-methyl-1,3-dioxetan-2-yl)-3-phenylmethoxypropane-1-sulfonamide.
What is the SMILES notation for 2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-(4-methyl-1,3-dioxetan-2-yl)-3-phenylmethoxypropane-1-sulfonamide?
The canonical SMILES for 2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-(4-methyl-1,3-dioxetan-2-yl)-3-phenylmethoxypropane-1-sulfonamide is COc1ccc(CN(C)S(=O)(=O)CC(COCc2ccccc2)(c2ccccc2F)C2OC(C)O2)cc1.
What is the InChIKey of 2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-(4-methyl-1,3-dioxetan-2-yl)-3-phenylmethoxypropane-1-sulfonamide?
The InChIKey is AMYSJNQPPLGRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO6S/c1-21-35-27(36-21)28(25-11-7-8-12-26(25)29,19-34-18-23-9-5-4-6-10-23)20-37(31,32)30(2)17-22-13-15-24(33-3)16-14-22/h4-16,21,27H,17-20H2,1-3H3.
What are the key properties of 2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-(4-methyl-1,3-dioxetan-2-yl)-3-phenylmethoxypropane-1-sulfonamide?
2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-(4-methyl-1,3-dioxetan-2-yl)-3-phenylmethoxypropane-1-sulfonamide has a molecular weight of 529.63 g/mol, XLogP of 4.47, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-(4-methyl-1,3-dioxetan-2-yl)-3-phenylmethoxypropane-1-sulfonamide is sourced from PubChem (CID 70855565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).