1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-pentylurea

C19H20FN3O4S — CID 71740309

IUPAC1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(F)cc1
InChIInChI=1S/C19H20FN3O4S/c1-2-3-4-11-22-19(24)23-28(25,26)18-12-14(13-21)5-10-17(18)27-16-8-6-15(20)7-9-16/h5-10,12H,2-4,11H2,1H3,(H2,22,23,24)
InChIKeyDBYFARRCANGXNO-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.67
Rot. Bonds8

About 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-pentylurea

1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-pentylurea (PubChem CID 71740309) has the molecular formula C19H20FN3O4S and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-pentylurea.

Molecular Properties

Compound Name1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-pentylurea
PubChem CID71740309
Molecular FormulaC19H20FN3O4S
Molecular Weight405.45 g/mol
Exact Mass405.12
IUPAC Name1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(F)cc1
InChIInChI=1S/C19H20FN3O4S/c1-2-3-4-11-22-19(24)23-28(25,26)18-12-14(13-21)5-10-17(18)27-16-8-6-15(20)7-9-16/h5-10,12H,2-4,11H2,1H3,(H2,22,23,24)
InChIKeyDBYFARRCANGXNO-UHFFFAOYSA-N
XLogP3.67
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-pentylurea?
The IUPAC name of 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-pentylurea (CID 71740309) is 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-pentylurea.
What is the SMILES notation for 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-pentylurea?
The canonical SMILES for 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-pentylurea is CCCCCNC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(F)cc1.
What is the InChIKey of 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-pentylurea?
The InChIKey is DBYFARRCANGXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4S/c1-2-3-4-11-22-19(24)23-28(25,26)18-12-14(13-21)5-10-17(18)27-16-8-6-15(20)7-9-16/h5-10,12H,2-4,11H2,1H3,(H2,22,23,24).
What are the key properties of 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-pentylurea?
1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-pentylurea has a molecular weight of 405.45 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonyl-3-pentylurea is sourced from PubChem (CID 71740309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).