5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide

C18H20FNO5S2 — CID 57430335

IUPAC5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NC1CCOCC1
InChIInChI=1S/C18H20FNO5S2/c1-13-2-5-17(26(21,22)16-6-3-14(19)4-7-16)12-18(13)27(23,24)20-15-8-10-25-11-9-15/h2-7,12,15,20H,8-11H2,1H3
InChIKeyAGOAYZZLEQBXGR-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.42
Rot. Bonds5

About 5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide

5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 57430335) has the molecular formula C18H20FNO5S2 and a molecular weight of 413.49 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide
PubChem CID57430335
Molecular FormulaC18H20FNO5S2
Molecular Weight413.49 g/mol
Exact Mass413.08
IUPAC Name5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NC1CCOCC1
InChIInChI=1S/C18H20FNO5S2/c1-13-2-5-17(26(21,22)16-6-3-14(19)4-7-16)12-18(13)27(23,24)20-15-8-10-25-11-9-15/h2-7,12,15,20H,8-11H2,1H3
InChIKeyAGOAYZZLEQBXGR-UHFFFAOYSA-N
XLogP2.42
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.42
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-2-methyl-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide (CID 57430335) is 5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NC1CCOCC1.
What is the InChIKey of 5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is AGOAYZZLEQBXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO5S2/c1-13-2-5-17(26(21,22)16-6-3-14(19)4-7-16)12-18(13)27(23,24)20-15-8-10-25-11-9-15/h2-7,12,15,20H,8-11H2,1H3.
What are the key properties of 5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide?
5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 413.49 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)sulfonyl-2-methyl-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 57430335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).