N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide

C28H36FN3O4S — CID 87982778

IUPACN-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide
SMILESCN(CCCc1ccc(CN(C=O)OC(C)(C)C)c(F)c1)CCNS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H36FN3O4S/c1-28(2,3)36-32(21-33)20-25-12-11-22(18-27(25)29)8-7-16-31(4)17-15-30-37(34,35)26-14-13-23-9-5-6-10-24(23)19-26/h5-6,9-14,18-19,21,30H,7-8,15-17,20H2,1-4H3
InChIKeyCJYAHQJBJCFFDC-UHFFFAOYSA-N
MW529.68 g/mol
LogP4.51
Rot. Bonds13

About N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide

N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide (PubChem CID 87982778) has the molecular formula C28H36FN3O4S and a molecular weight of 529.68 g/mol. Its IUPAC name is N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide
PubChem CID87982778
Molecular FormulaC28H36FN3O4S
Molecular Weight529.68 g/mol
Exact Mass529.24
IUPAC NameN-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide
SMILESCN(CCCc1ccc(CN(C=O)OC(C)(C)C)c(F)c1)CCNS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C28H36FN3O4S/c1-28(2,3)36-32(21-33)20-25-12-11-22(18-27(25)29)8-7-16-31(4)17-15-30-37(34,35)26-14-13-23-9-5-6-10-24(23)19-26/h5-6,9-14,18-19,21,30H,7-8,15-17,20H2,1-4H3
InChIKeyCJYAHQJBJCFFDC-UHFFFAOYSA-N
XLogP4.51
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.68
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide?
The IUPAC name of N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide (CID 87982778) is N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide.
What is the SMILES notation for N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide?
The canonical SMILES for N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide is CN(CCCc1ccc(CN(C=O)OC(C)(C)C)c(F)c1)CCNS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide?
The InChIKey is CJYAHQJBJCFFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O4S/c1-28(2,3)36-32(21-33)20-25-12-11-22(18-27(25)29)8-7-16-31(4)17-15-30-37(34,35)26-14-13-23-9-5-6-10-24(23)19-26/h5-6,9-14,18-19,21,30H,7-8,15-17,20H2,1-4H3.
What are the key properties of N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide?
N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide has a molecular weight of 529.68 g/mol, XLogP of 4.51, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[3-[methyl-[2-(naphthalen-2-ylsulfonylamino)ethyl]amino]propyl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide is sourced from PubChem (CID 87982778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).