N-[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide

C20H32FN3O4S — CID 20630229

IUPACN-[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCC1CN(c2ccc(NC(=O)CCCCNS(=O)(=O)C(C)C)cc2)C(F)C(C)O1
InChIInChI=1S/C20H32FN3O4S/c1-14(2)29(26,27)22-12-6-5-7-19(25)23-17-8-10-18(11-9-17)24-13-15(3)28-16(4)20(24)21/h8-11,14-16,20,22H,5-7,12-13H2,1-4H3,(H,23,25)
InChIKeyRERDORSVFNAJQX-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.03
Rot. Bonds9

About N-[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide

N-[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide (PubChem CID 20630229) has the molecular formula C20H32FN3O4S and a molecular weight of 429.56 g/mol. Its IUPAC name is N-[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide.

Molecular Properties

Compound NameN-[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide
PubChem CID20630229
Molecular FormulaC20H32FN3O4S
Molecular Weight429.56 g/mol
Exact Mass429.21
IUPAC NameN-[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide
SMILESCC1CN(c2ccc(NC(=O)CCCCNS(=O)(=O)C(C)C)cc2)C(F)C(C)O1
InChIInChI=1S/C20H32FN3O4S/c1-14(2)29(26,27)22-12-6-5-7-19(25)23-17-8-10-18(11-9-17)24-13-15(3)28-16(4)20(24)21/h8-11,14-16,20,22H,5-7,12-13H2,1-4H3,(H,23,25)
InChIKeyRERDORSVFNAJQX-UHFFFAOYSA-N
XLogP3.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
The IUPAC name of N-[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide (CID 20630229) is N-[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide.
What is the SMILES notation for N-[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
The canonical SMILES for N-[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide is CC1CN(c2ccc(NC(=O)CCCCNS(=O)(=O)C(C)C)cc2)C(F)C(C)O1.
What is the InChIKey of N-[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
The InChIKey is RERDORSVFNAJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O4S/c1-14(2)29(26,27)22-12-6-5-7-19(25)23-17-8-10-18(11-9-17)24-13-15(3)28-16(4)20(24)21/h8-11,14-16,20,22H,5-7,12-13H2,1-4H3,(H,23,25).
What are the key properties of N-[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide?
N-[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide has a molecular weight of 429.56 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluoro-2,6-dimethylmorpholin-4-yl)phenyl]-5-(propan-2-ylsulfonylamino)pentanamide is sourced from PubChem (CID 20630229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).