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

C22H28FNO7S — CID 70855566

IUPAC3-(2-fluorophenyl)-1,4-dihydroxy-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)butane-2-sulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)C(CO)C(CO)(c2ccccc2F)C2OC(C)O2)cc1
InChIInChI=1S/C22H28FNO7S/c1-15-30-21(31-15)22(14-26,18-6-4-5-7-19(18)23)20(13-25)32(27,28)24(2)12-16-8-10-17(29-3)11-9-16/h4-11,15,20-21,25-26H,12-14H2,1-3H3
InChIKeyJXPWXNLDYZPDBM-UHFFFAOYSA-N
MW469.53 g/mol
LogP1.61
Rot. Bonds10

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

3-(2-fluorophenyl)-1,4-dihydroxy-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)butane-2-sulfonamide (PubChem CID 70855566) has the molecular formula C22H28FNO7S and a molecular weight of 469.53 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1,4-dihydroxy-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1,4-dihydroxy-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)butane-2-sulfonamide
PubChem CID70855566
Molecular FormulaC22H28FNO7S
Molecular Weight469.53 g/mol
Exact Mass469.16
IUPAC Name3-(2-fluorophenyl)-1,4-dihydroxy-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)butane-2-sulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)C(CO)C(CO)(c2ccccc2F)C2OC(C)O2)cc1
InChIInChI=1S/C22H28FNO7S/c1-15-30-21(31-15)22(14-26,18-6-4-5-7-19(18)23)20(13-25)32(27,28)24(2)12-16-8-10-17(29-3)11-9-16/h4-11,15,20-21,25-26H,12-14H2,1-3H3
InChIKeyJXPWXNLDYZPDBM-UHFFFAOYSA-N
XLogP1.61
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1,4-dihydroxy-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)butane-2-sulfonamide?
The IUPAC name of 3-(2-fluorophenyl)-1,4-dihydroxy-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)butane-2-sulfonamide (CID 70855566) is 3-(2-fluorophenyl)-1,4-dihydroxy-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)butane-2-sulfonamide.
What is the SMILES notation for 3-(2-fluorophenyl)-1,4-dihydroxy-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)butane-2-sulfonamide?
The canonical SMILES for 3-(2-fluorophenyl)-1,4-dihydroxy-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)butane-2-sulfonamide is COc1ccc(CN(C)S(=O)(=O)C(CO)C(CO)(c2ccccc2F)C2OC(C)O2)cc1.
What is the InChIKey of 3-(2-fluorophenyl)-1,4-dihydroxy-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)butane-2-sulfonamide?
The InChIKey is JXPWXNLDYZPDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO7S/c1-15-30-21(31-15)22(14-26,18-6-4-5-7-19(18)23)20(13-25)32(27,28)24(2)12-16-8-10-17(29-3)11-9-16/h4-11,15,20-21,25-26H,12-14H2,1-3H3.
What are the key properties of 3-(2-fluorophenyl)-1,4-dihydroxy-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)butane-2-sulfonamide?
3-(2-fluorophenyl)-1,4-dihydroxy-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)butane-2-sulfonamide has a molecular weight of 469.53 g/mol, XLogP of 1.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1,4-dihydroxy-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(4-methyl-1,3-dioxetan-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 70855566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).