N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide

C21H30NO7PS — CID 91269347

IUPACN-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCCOP(=O)(COc1cc(C)c(Cc2ccc(O)c(NS(C)(=O)=O)c2)c(C)c1)OCC
InChIInChI=1S/C21H30NO7PS/c1-6-28-30(24,29-7-2)14-27-18-10-15(3)19(16(4)11-18)12-17-8-9-21(23)20(13-17)22-31(5,25)26/h8-11,13,22-23H,6-7,12,14H2,1-5H3
InChIKeyOSGVHQVTPGHNCV-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.57
Rot. Bonds11

About N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide

N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 91269347) has the molecular formula C21H30NO7PS and a molecular weight of 471.51 g/mol. Its IUPAC name is N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide
PubChem CID91269347
Molecular FormulaC21H30NO7PS
Molecular Weight471.51 g/mol
Exact Mass471.15
IUPAC NameN-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCCOP(=O)(COc1cc(C)c(Cc2ccc(O)c(NS(C)(=O)=O)c2)c(C)c1)OCC
InChIInChI=1S/C21H30NO7PS/c1-6-28-30(24,29-7-2)14-27-18-10-15(3)19(16(4)11-18)12-17-8-9-21(23)20(13-17)22-31(5,25)26/h8-11,13,22-23H,6-7,12,14H2,1-5H3
InChIKeyOSGVHQVTPGHNCV-UHFFFAOYSA-N
XLogP4.57
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
CID 90747684
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylaniline
CID 91146658
[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 25150124
3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642924
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
[4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide
CID 162316368
[4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 139430524
[4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 15942271
ethyl 4-hydroxy-3-(methanesulfonamido)benzoate
CID 18982707
3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642819
[4-(diethoxyphosphorylmethoxy)phenyl]methanol
CID 23257899
6-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 175973673

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide (CID 91269347) is N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide is CCOP(=O)(COc1cc(C)c(Cc2ccc(O)c(NS(C)(=O)=O)c2)c(C)c1)OCC.
What is the InChIKey of N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide?
The InChIKey is OSGVHQVTPGHNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NO7PS/c1-6-28-30(24,29-7-2)14-27-18-10-15(3)19(16(4)11-18)12-17-8-9-21(23)20(13-17)22-31(5,25)26/h8-11,13,22-23H,6-7,12,14H2,1-5H3.
What are the key properties of N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide?
N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 471.51 g/mol, XLogP of 4.57, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 91269347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).