5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)-2-propan-2-ylbenzenesulfonamide

C21H26FNO5S2 — CID 57430365

IUPAC5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)-2-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCC1CCOCC1
InChIInChI=1S/C21H26FNO5S2/c1-15(2)20-8-7-19(29(24,25)18-5-3-17(22)4-6-18)13-21(20)30(26,27)23-14-16-9-11-28-12-10-16/h3-8,13,15-16,23H,9-12,14H2,1-2H3
InChIKeyFEKUJGQWGHMVQS-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.49
Rot. Bonds7

About 5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)-2-propan-2-ylbenzenesulfonamide

5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)-2-propan-2-ylbenzenesulfonamide (PubChem CID 57430365) has the molecular formula C21H26FNO5S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)-2-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)-2-propan-2-ylbenzenesulfonamide
PubChem CID57430365
Molecular FormulaC21H26FNO5S2
Molecular Weight455.57 g/mol
Exact Mass455.12
IUPAC Name5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)-2-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCC1CCOCC1
InChIInChI=1S/C21H26FNO5S2/c1-15(2)20-8-7-19(29(24,25)18-5-3-17(22)4-6-18)13-21(20)30(26,27)23-14-16-9-11-28-12-10-16/h3-8,13,15-16,23H,9-12,14H2,1-2H3
InChIKeyFEKUJGQWGHMVQS-UHFFFAOYSA-N
XLogP3.49
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)-2-propan-2-ylbenzenesulfonamide?
The IUPAC name of 5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)-2-propan-2-ylbenzenesulfonamide (CID 57430365) is 5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)-2-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)-2-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)-2-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCC1CCOCC1.
What is the InChIKey of 5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)-2-propan-2-ylbenzenesulfonamide?
The InChIKey is FEKUJGQWGHMVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO5S2/c1-15(2)20-8-7-19(29(24,25)18-5-3-17(22)4-6-18)13-21(20)30(26,27)23-14-16-9-11-28-12-10-16/h3-8,13,15-16,23H,9-12,14H2,1-2H3.
What are the key properties of 5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)-2-propan-2-ylbenzenesulfonamide?
5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)-2-propan-2-ylbenzenesulfonamide has a molecular weight of 455.57 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)-2-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 57430365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).