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

C22H26FNO6S — CID 70855570

IUPAC4-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-4-(4-methyl-1,3-dioxetan-2-yl)oxolane-3-sulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)C2COCC2(c2ccccc2F)C2OC(C)O2)cc1
InChIInChI=1S/C22H26FNO6S/c1-15-29-21(30-15)22(18-6-4-5-7-19(18)23)14-28-13-20(22)31(25,26)24(2)12-16-8-10-17(27-3)11-9-16/h4-11,15,20-21H,12-14H2,1-3H3
InChIKeyQIFAUHPKWVAHME-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.65
Rot. Bonds7

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

4-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-4-(4-methyl-1,3-dioxetan-2-yl)oxolane-3-sulfonamide (PubChem CID 70855570) has the molecular formula C22H26FNO6S and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-4-(4-methyl-1,3-dioxetan-2-yl)oxolane-3-sulfonamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-4-(4-methyl-1,3-dioxetan-2-yl)oxolane-3-sulfonamide
PubChem CID70855570
Molecular FormulaC22H26FNO6S
Molecular Weight451.52 g/mol
Exact Mass451.15
IUPAC Name4-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-4-(4-methyl-1,3-dioxetan-2-yl)oxolane-3-sulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)C2COCC2(c2ccccc2F)C2OC(C)O2)cc1
InChIInChI=1S/C22H26FNO6S/c1-15-29-21(30-15)22(18-6-4-5-7-19(18)23)14-28-13-20(22)31(25,26)24(2)12-16-8-10-17(27-3)11-9-16/h4-11,15,20-21H,12-14H2,1-3H3
InChIKeyQIFAUHPKWVAHME-UHFFFAOYSA-N
XLogP2.65
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-4-(4-methyl-1,3-dioxetan-2-yl)oxolane-3-sulfonamide?
The IUPAC name of 4-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-4-(4-methyl-1,3-dioxetan-2-yl)oxolane-3-sulfonamide (CID 70855570) is 4-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-4-(4-methyl-1,3-dioxetan-2-yl)oxolane-3-sulfonamide.
What is the SMILES notation for 4-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-4-(4-methyl-1,3-dioxetan-2-yl)oxolane-3-sulfonamide?
The canonical SMILES for 4-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-4-(4-methyl-1,3-dioxetan-2-yl)oxolane-3-sulfonamide is COc1ccc(CN(C)S(=O)(=O)C2COCC2(c2ccccc2F)C2OC(C)O2)cc1.
What is the InChIKey of 4-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-4-(4-methyl-1,3-dioxetan-2-yl)oxolane-3-sulfonamide?
The InChIKey is QIFAUHPKWVAHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO6S/c1-15-29-21(30-15)22(18-6-4-5-7-19(18)23)14-28-13-20(22)31(25,26)24(2)12-16-8-10-17(27-3)11-9-16/h4-11,15,20-21H,12-14H2,1-3H3.
What are the key properties of 4-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-4-(4-methyl-1,3-dioxetan-2-yl)oxolane-3-sulfonamide?
4-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-4-(4-methyl-1,3-dioxetan-2-yl)oxolane-3-sulfonamide has a molecular weight of 451.52 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyl-4-(4-methyl-1,3-dioxetan-2-yl)oxolane-3-sulfonamide is sourced from PubChem (CID 70855570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).