[1-[benzyl-[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid

C25H29FNO6PS — CID 127029509

IUPAC[1-[benzyl-[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid
SMILESCC(C)C(N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1)P(=O)(O)O
InChIInChI=1S/C25H29FNO6PS/c1-19(2)25(34(28,29)30)27(18-20-6-4-3-5-7-20)35(31,32)24-14-10-22(11-15-24)21-8-12-23(13-9-21)33-17-16-26/h3-15,19,25H,16-18H2,1-2H3,(H2,28,29,30)
InChIKeyUHXPHVQOXYZQPP-UHFFFAOYSA-N
MW521.55 g/mol
LogP5.05
Rot. Bonds11

About [1-[benzyl-[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid

[1-[benzyl-[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid (PubChem CID 127029509) has the molecular formula C25H29FNO6PS and a molecular weight of 521.55 g/mol. Its IUPAC name is [1-[benzyl-[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid.

Molecular Properties

Compound Name[1-[benzyl-[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid
PubChem CID127029509
Molecular FormulaC25H29FNO6PS
Molecular Weight521.55 g/mol
Exact Mass521.14
IUPAC Name[1-[benzyl-[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid
SMILESCC(C)C(N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1)P(=O)(O)O
InChIInChI=1S/C25H29FNO6PS/c1-19(2)25(34(28,29)30)27(18-20-6-4-3-5-7-20)35(31,32)24-14-10-22(11-15-24)21-8-12-23(13-9-21)33-17-16-26/h3-15,19,25H,16-18H2,1-2H3,(H2,28,29,30)
InChIKeyUHXPHVQOXYZQPP-UHFFFAOYSA-N
XLogP5.05
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[benzyl-[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid?
The IUPAC name of [1-[benzyl-[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid (CID 127029509) is [1-[benzyl-[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid.
What is the SMILES notation for [1-[benzyl-[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid?
The canonical SMILES for [1-[benzyl-[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid is CC(C)C(N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(OCCF)cc2)cc1)P(=O)(O)O.
What is the InChIKey of [1-[benzyl-[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid?
The InChIKey is UHXPHVQOXYZQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FNO6PS/c1-19(2)25(34(28,29)30)27(18-20-6-4-3-5-7-20)35(31,32)24-14-10-22(11-15-24)21-8-12-23(13-9-21)33-17-16-26/h3-15,19,25H,16-18H2,1-2H3,(H2,28,29,30).
What are the key properties of [1-[benzyl-[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid?
[1-[benzyl-[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid has a molecular weight of 521.55 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[benzyl-[4-[4-(2-fluoroethoxy)phenyl]phenyl]sulfonylamino]-2-methylpropyl]phosphonic acid is sourced from PubChem (CID 127029509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).