1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzofuran-2-yl]sulfonyl]urea

C21H26FN3O5S — CID 155577932

IUPAC1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzofuran-2-yl]sulfonyl]urea
SMILESCC(C)c1ccc(F)c(C(C)C)c1NC(=O)NS(=O)(=O)c1cc2c(o1)CCC/C2=N\O
InChIInChI=1S/C21H26FN3O5S/c1-11(2)13-8-9-15(22)19(12(3)4)20(13)23-21(26)25-31(28,29)18-10-14-16(24-27)6-5-7-17(14)30-18/h8-12,27H,5-7H2,1-4H3,(H2,23,25,26)/b24-16+
InChIKeyUORMLJBJVFZKEW-LFVJCYFKSA-N
MW451.52 g/mol
LogP4.69
Rot. Bonds5

About 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzofuran-2-yl]sulfonyl]urea

1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzofuran-2-yl]sulfonyl]urea (PubChem CID 155577932) has the molecular formula C21H26FN3O5S and a molecular weight of 451.52 g/mol. Its IUPAC name is 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzofuran-2-yl]sulfonyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzofuran-2-yl]sulfonyl]urea
PubChem CID155577932
Molecular FormulaC21H26FN3O5S
Molecular Weight451.52 g/mol
Exact Mass451.16
IUPAC Name1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzofuran-2-yl]sulfonyl]urea
SMILESCC(C)c1ccc(F)c(C(C)C)c1NC(=O)NS(=O)(=O)c1cc2c(o1)CCC/C2=N\O
InChIInChI=1S/C21H26FN3O5S/c1-11(2)13-8-9-15(22)19(12(3)4)20(13)23-21(26)25-31(28,29)18-10-14-16(24-27)6-5-7-17(14)30-18/h8-12,27H,5-7H2,1-4H3,(H2,23,25,26)/b24-16+
InChIKeyUORMLJBJVFZKEW-LFVJCYFKSA-N
XLogP4.69
TPSA121.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzofuran-2-yl]sulfonyl]urea?
The IUPAC name of 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzofuran-2-yl]sulfonyl]urea (CID 155577932) is 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzofuran-2-yl]sulfonyl]urea.
What is the SMILES notation for 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzofuran-2-yl]sulfonyl]urea?
The canonical SMILES for 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzofuran-2-yl]sulfonyl]urea is CC(C)c1ccc(F)c(C(C)C)c1NC(=O)NS(=O)(=O)c1cc2c(o1)CCC/C2=N\O.
What is the InChIKey of 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzofuran-2-yl]sulfonyl]urea?
The InChIKey is UORMLJBJVFZKEW-LFVJCYFKSA-N. The full InChI is InChI=1S/C21H26FN3O5S/c1-11(2)13-8-9-15(22)19(12(3)4)20(13)23-21(26)25-31(28,29)18-10-14-16(24-27)6-5-7-17(14)30-18/h8-12,27H,5-7H2,1-4H3,(H2,23,25,26)/b24-16+.
What are the key properties of 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzofuran-2-yl]sulfonyl]urea?
1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzofuran-2-yl]sulfonyl]urea has a molecular weight of 451.52 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(4E)-4-hydroxyimino-6,7-dihydro-5H-1-benzofuran-2-yl]sulfonyl]urea is sourced from PubChem (CID 155577932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).