1-tert-butyl-3-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonylurea

C18H18FN3O4S — CID 71740308

IUPAC1-tert-butyl-3-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(F)cc1
InChIInChI=1S/C18H18FN3O4S/c1-18(2,3)21-17(23)22-27(24,25)16-10-12(11-20)4-9-15(16)26-14-7-5-13(19)6-8-14/h4-10H,1-3H3,(H2,21,22,23)
InChIKeyKPXBMBHMKZGRRP-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.28
Rot. Bonds4

About 1-tert-butyl-3-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonylurea

1-tert-butyl-3-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonylurea (PubChem CID 71740308) has the molecular formula C18H18FN3O4S and a molecular weight of 391.42 g/mol. Its IUPAC name is 1-tert-butyl-3-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-tert-butyl-3-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonylurea
PubChem CID71740308
Molecular FormulaC18H18FN3O4S
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name1-tert-butyl-3-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(F)cc1
InChIInChI=1S/C18H18FN3O4S/c1-18(2,3)21-17(23)22-27(24,25)16-10-12(11-20)4-9-15(16)26-14-7-5-13(19)6-8-14/h4-10H,1-3H3,(H2,21,22,23)
InChIKeyKPXBMBHMKZGRRP-UHFFFAOYSA-N
XLogP3.28
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonylurea?
The IUPAC name of 1-tert-butyl-3-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonylurea (CID 71740308) is 1-tert-butyl-3-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonylurea.
What is the SMILES notation for 1-tert-butyl-3-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonylurea?
The canonical SMILES for 1-tert-butyl-3-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonylurea is CC(C)(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(F)cc1.
What is the InChIKey of 1-tert-butyl-3-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonylurea?
The InChIKey is KPXBMBHMKZGRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4S/c1-18(2,3)21-17(23)22-27(24,25)16-10-12(11-20)4-9-15(16)26-14-7-5-13(19)6-8-14/h4-10H,1-3H3,(H2,21,22,23).
What are the key properties of 1-tert-butyl-3-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonylurea?
1-tert-butyl-3-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonylurea has a molecular weight of 391.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[5-cyano-2-(4-fluorophenoxy)phenyl]sulfonylurea is sourced from PubChem (CID 71740308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).