3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid

C24H36NO6PS — CID 66642924

IUPAC3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
SMILESCCC(CC)(Oc1cc(C)c(Cc2ccc(NS(C)(=O)=O)c(C(C)C)c2)c(C)c1)P(=O)(O)O
InChIInChI=1S/C24H36NO6PS/c1-8-24(9-2,32(26,27)28)31-20-12-17(5)22(18(6)13-20)15-19-10-11-23(25-33(7,29)30)21(14-19)16(3)4/h10-14,16,25H,8-9,15H2,1-7H3,(H2,26,27,28)
InChIKeyWVXFRZQDUWBCBA-UHFFFAOYSA-N
MW497.59 g/mol
LogP5.46
Rot. Bonds10

About 3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid

3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid (PubChem CID 66642924) has the molecular formula C24H36NO6PS and a molecular weight of 497.59 g/mol. Its IUPAC name is 3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
PubChem CID66642924
Molecular FormulaC24H36NO6PS
Molecular Weight497.59 g/mol
Exact Mass497.20
IUPAC Name3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
SMILESCCC(CC)(Oc1cc(C)c(Cc2ccc(NS(C)(=O)=O)c(C(C)C)c2)c(C)c1)P(=O)(O)O
InChIInChI=1S/C24H36NO6PS/c1-8-24(9-2,32(26,27)28)31-20-12-17(5)22(18(6)13-20)15-19-10-11-23(25-33(7,29)30)21(14-19)16(3)4/h10-14,16,25H,8-9,15H2,1-7H3,(H2,26,27,28)
InChIKeyWVXFRZQDUWBCBA-UHFFFAOYSA-N
XLogP5.46
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[4-hydroxy-3-(2-methylpropanoylamino)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642819
3-[4-[[4-(methoxymethoxy)-3-methylsulfanylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642918
[4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 139430524
3-[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid
CID 66642993
[[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]-difluoromethyl]phosphonic acid
CID 143340161
N-[4-[(4-methoxy-2,6-dimethylphenyl)methyl]-2-propan-2-ylphenyl]acetamide
CID 155720716
N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide
CID 91269347
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 143340369
bis[3-[4-[[3-(methanesulfonamido)-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]pentan-3-yloxy]-oxophosphanium
CID 87635083
2-diethoxyphosphoryl-1-[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]ethanol
CID 87087405
[4-[(4-amino-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid
CID 90724788

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid (CID 66642924) is 3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid is CCC(CC)(Oc1cc(C)c(Cc2ccc(NS(C)(=O)=O)c(C(C)C)c2)c(C)c1)P(=O)(O)O.
What is the InChIKey of 3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid?
The InChIKey is WVXFRZQDUWBCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36NO6PS/c1-8-24(9-2,32(26,27)28)31-20-12-17(5)22(18(6)13-20)15-19-10-11-23(25-33(7,29)30)21(14-19)16(3)4/h10-14,16,25H,8-9,15H2,1-7H3,(H2,26,27,28).
What are the key properties of 3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid?
3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid has a molecular weight of 497.59 g/mol, XLogP of 5.46, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(methanesulfonamido)-3-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]pentan-3-ylphosphonic acid is sourced from PubChem (CID 66642924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).