2-ethyl-5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)benzenesulfonamide

C20H24FNO5S2 — CID 57430356

IUPAC2-ethyl-5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCC1CCOCC1
InChIInChI=1S/C20H24FNO5S2/c1-2-16-3-6-19(28(23,24)18-7-4-17(21)5-8-18)13-20(16)29(25,26)22-14-15-9-11-27-12-10-15/h3-8,13,15,22H,2,9-12,14H2,1H3
InChIKeyOEHBAEPKOBCDBO-UHFFFAOYSA-N
MW441.55 g/mol
LogP2.93
Rot. Bonds7

About 2-ethyl-5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)benzenesulfonamide

2-ethyl-5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 57430356) has the molecular formula C20H24FNO5S2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-ethyl-5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-ethyl-5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID57430356
Molecular FormulaC20H24FNO5S2
Molecular Weight441.55 g/mol
Exact Mass441.11
IUPAC Name2-ethyl-5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCC1CCOCC1
InChIInChI=1S/C20H24FNO5S2/c1-2-16-3-6-19(28(23,24)18-7-4-17(21)5-8-18)13-20(16)29(25,26)22-14-15-9-11-27-12-10-15/h3-8,13,15,22H,2,9-12,14H2,1H3
InChIKeyOEHBAEPKOBCDBO-UHFFFAOYSA-N
XLogP2.93
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-ethyl-5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 57430356) is 2-ethyl-5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-ethyl-5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-ethyl-5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)benzenesulfonamide is CCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCC1CCOCC1.
What is the InChIKey of 2-ethyl-5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is OEHBAEPKOBCDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO5S2/c1-2-16-3-6-19(28(23,24)18-7-4-17(21)5-8-18)13-20(16)29(25,26)22-14-15-9-11-27-12-10-15/h3-8,13,15,22H,2,9-12,14H2,1H3.
What are the key properties of 2-ethyl-5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
2-ethyl-5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 441.55 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(4-fluorophenyl)sulfonyl-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 57430356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).