N'-(benzenesulfonyl)-4-fluoro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzenecarboximidamide

C21H20FN5O3S — CID 6240599

IUPACN'-(benzenesulfonyl)-4-fluoro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzenecarboximidamide
SMILESO=S(=O)(/N=C(/Nc1cc(N2CCOCC2)ncn1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H20FN5O3S/c22-17-8-6-16(7-9-17)21(26-31(28,29)18-4-2-1-3-5-18)25-19-14-20(24-15-23-19)27-10-12-30-13-11-27/h1-9,14-15H,10-13H2,(H,23,24,25,26)
InChIKeyRYSCKOFWCZFIGX-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.70
Rot. Bonds5

About N'-(benzenesulfonyl)-4-fluoro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzenecarboximidamide

N'-(benzenesulfonyl)-4-fluoro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzenecarboximidamide (PubChem CID 6240599) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-4-fluoro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-4-fluoro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzenecarboximidamide
PubChem CID6240599
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC NameN'-(benzenesulfonyl)-4-fluoro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzenecarboximidamide
SMILESO=S(=O)(/N=C(/Nc1cc(N2CCOCC2)ncn1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H20FN5O3S/c22-17-8-6-16(7-9-17)21(26-31(28,29)18-4-2-1-3-5-18)25-19-14-20(24-15-23-19)27-10-12-30-13-11-27/h1-9,14-15H,10-13H2,(H,23,24,25,26)
InChIKeyRYSCKOFWCZFIGX-UHFFFAOYSA-N
XLogP2.70
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-4-fluoro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzenecarboximidamide?
The IUPAC name of N'-(benzenesulfonyl)-4-fluoro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzenecarboximidamide (CID 6240599) is N'-(benzenesulfonyl)-4-fluoro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzenecarboximidamide.
What is the SMILES notation for N'-(benzenesulfonyl)-4-fluoro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzenecarboximidamide?
The canonical SMILES for N'-(benzenesulfonyl)-4-fluoro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzenecarboximidamide is O=S(=O)(/N=C(/Nc1cc(N2CCOCC2)ncn1)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of N'-(benzenesulfonyl)-4-fluoro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzenecarboximidamide?
The InChIKey is RYSCKOFWCZFIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c22-17-8-6-16(7-9-17)21(26-31(28,29)18-4-2-1-3-5-18)25-19-14-20(24-15-23-19)27-10-12-30-13-11-27/h1-9,14-15H,10-13H2,(H,23,24,25,26).
What are the key properties of N'-(benzenesulfonyl)-4-fluoro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzenecarboximidamide?
N'-(benzenesulfonyl)-4-fluoro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzenecarboximidamide has a molecular weight of 441.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-4-fluoro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzenecarboximidamide is sourced from PubChem (CID 6240599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).