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

C19H22FNO5S2 — CID 57430341

IUPAC5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NC1CCOCC1
InChIInChI=1S/C19H22FNO5S2/c1-13-11-14(2)19(28(24,25)21-16-7-9-26-10-8-16)12-18(13)27(22,23)17-5-3-15(20)4-6-17/h3-6,11-12,16,21H,7-10H2,1-2H3
InChIKeyXJURJAXWPPTFLI-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.73
Rot. Bonds5

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

5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 57430341) has the molecular formula C19H22FNO5S2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-(oxan-4-yl)benzenesulfonamide
PubChem CID57430341
Molecular FormulaC19H22FNO5S2
Molecular Weight427.52 g/mol
Exact Mass427.09
IUPAC Name5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-(oxan-4-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NC1CCOCC1
InChIInChI=1S/C19H22FNO5S2/c1-13-11-14(2)19(28(24,25)21-16-7-9-26-10-8-16)12-18(13)27(22,23)17-5-3-15(20)4-6-17/h3-6,11-12,16,21H,7-10H2,1-2H3
InChIKeyXJURJAXWPPTFLI-UHFFFAOYSA-N
XLogP2.73
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.73
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-2,4-dimethyl-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-(oxan-4-yl)benzenesulfonamide (CID 57430341) is 5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-(oxan-4-yl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NC1CCOCC1.
What is the InChIKey of 5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is XJURJAXWPPTFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO5S2/c1-13-11-14(2)19(28(24,25)21-16-7-9-26-10-8-16)12-18(13)27(22,23)17-5-3-15(20)4-6-17/h3-6,11-12,16,21H,7-10H2,1-2H3.
What are the key properties of 5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-(oxan-4-yl)benzenesulfonamide?
5-(4-fluorophenyl)sulfonyl-2,4-dimethyl-N-(oxan-4-yl)benzenesulfonamide has a molecular weight of 427.52 g/mol, XLogP of 2.73, 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-2,4-dimethyl-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 57430341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).