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

C20H24FNO5S2 — CID 57430336

IUPAC5-(4-fluorophenyl)sulfonyl-2-methyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCCC1CCOCC1
InChIInChI=1S/C20H24FNO5S2/c1-15-2-5-19(28(23,24)18-6-3-17(21)4-7-18)14-20(15)29(25,26)22-11-8-16-9-12-27-13-10-16/h2-7,14,16,22H,8-13H2,1H3
InChIKeyGHQUGZKSNVUEBA-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.06
Rot. Bonds7

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

5-(4-fluorophenyl)sulfonyl-2-methyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide (PubChem CID 57430336) has the molecular formula C20H24FNO5S2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfonyl-2-methyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfonyl-2-methyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide
PubChem CID57430336
Molecular FormulaC20H24FNO5S2
Molecular Weight441.55 g/mol
Exact Mass441.11
IUPAC Name5-(4-fluorophenyl)sulfonyl-2-methyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCCC1CCOCC1
InChIInChI=1S/C20H24FNO5S2/c1-15-2-5-19(28(23,24)18-6-3-17(21)4-7-18)14-20(15)29(25,26)22-11-8-16-9-12-27-13-10-16/h2-7,14,16,22H,8-13H2,1H3
InChIKeyGHQUGZKSNVUEBA-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
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-[2-(oxan-4-yl)ethyl]benzenesulfonamide?
The IUPAC name of 5-(4-fluorophenyl)sulfonyl-2-methyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide (CID 57430336) is 5-(4-fluorophenyl)sulfonyl-2-methyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 5-(4-fluorophenyl)sulfonyl-2-methyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 5-(4-fluorophenyl)sulfonyl-2-methyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCCC1CCOCC1.
What is the InChIKey of 5-(4-fluorophenyl)sulfonyl-2-methyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide?
The InChIKey is GHQUGZKSNVUEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO5S2/c1-15-2-5-19(28(23,24)18-6-3-17(21)4-7-18)14-20(15)29(25,26)22-11-8-16-9-12-27-13-10-16/h2-7,14,16,22H,8-13H2,1H3.
What are the key properties of 5-(4-fluorophenyl)sulfonyl-2-methyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide?
5-(4-fluorophenyl)sulfonyl-2-methyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide has a molecular weight of 441.55 g/mol, XLogP of 3.06, 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-2-methyl-N-[2-(oxan-4-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 57430336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).