2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid

C33H30F3N4O7PS — CID 24749066

IUPAC2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(CC(NS(=O)(=O)c2cccc3ccccc23)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H29N4O5PS.C2HF3O2/c32-31(33)34-25-20-18-23(19-21-25)22-30(35-42(37,38)29-17-9-11-24-10-7-8-16-28(24)29)41(36,39-26-12-3-1-4-13-26)40-27-14-5-2-6-15-27;3-2(4,5)1(6)7/h1-21,30,35H,22H2,(H4,32,33,34);(H,6,7)
InChIKeyLLPORYGPWGTPDB-UHFFFAOYSA-N
MW714.66 g/mol
LogP6.58
Rot. Bonds11

About 2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid

2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid (PubChem CID 24749066) has the molecular formula C33H30F3N4O7PS and a molecular weight of 714.66 g/mol. Its IUPAC name is 2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid
PubChem CID24749066
Molecular FormulaC33H30F3N4O7PS
Molecular Weight714.66 g/mol
Exact Mass714.15
IUPAC Name2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(CC(NS(=O)(=O)c2cccc3ccccc23)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H29N4O5PS.C2HF3O2/c32-31(33)34-25-20-18-23(19-21-25)22-30(35-42(37,38)29-17-9-11-24-10-7-8-16-28(24)29)41(36,39-26-12-3-1-4-13-26)40-27-14-5-2-6-15-27;3-2(4,5)1(6)7/h1-21,30,35H,22H2,(H4,32,33,34);(H,6,7)
InChIKeyLLPORYGPWGTPDB-UHFFFAOYSA-N
XLogP6.58
TPSA183.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.66
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid (CID 24749066) is 2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid is NC(N)=Nc1ccc(CC(NS(=O)(=O)c2cccc3ccccc23)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid?
The InChIKey is LLPORYGPWGTPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N4O5PS.C2HF3O2/c32-31(33)34-25-20-18-23(19-21-25)22-30(35-42(37,38)29-17-9-11-24-10-7-8-16-28(24)29)41(36,39-26-12-3-1-4-13-26)40-27-14-5-2-6-15-27;3-2(4,5)1(6)7/h1-21,30,35H,22H2,(H4,32,33,34);(H,6,7).
What are the key properties of 2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid?
2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid has a molecular weight of 714.66 g/mol, XLogP of 6.58, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24749066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).