4,4,4-trifluoro-N-(4-naphthalen-1-yloxyphenyl)butane-1-sulfonamide

C20H18F3NO3S — CID 59962196

IUPAC4,4,4-trifluoro-N-(4-naphthalen-1-yloxyphenyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)Nc1ccc(Oc2cccc3ccccc23)cc1
InChIInChI=1S/C20H18F3NO3S/c21-20(22,23)13-4-14-28(25,26)24-16-9-11-17(12-10-16)27-19-8-3-6-15-5-1-2-7-18(15)19/h1-3,5-12,24H,4,13-14H2
InChIKeyAMTFDWFENCQTCE-UHFFFAOYSA-N
MW409.43 g/mol
LogP5.72
Rot. Bonds7

About 4,4,4-trifluoro-N-(4-naphthalen-1-yloxyphenyl)butane-1-sulfonamide

4,4,4-trifluoro-N-(4-naphthalen-1-yloxyphenyl)butane-1-sulfonamide (PubChem CID 59962196) has the molecular formula C20H18F3NO3S and a molecular weight of 409.43 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(4-naphthalen-1-yloxyphenyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(4-naphthalen-1-yloxyphenyl)butane-1-sulfonamide
PubChem CID59962196
Molecular FormulaC20H18F3NO3S
Molecular Weight409.43 g/mol
Exact Mass409.10
IUPAC Name4,4,4-trifluoro-N-(4-naphthalen-1-yloxyphenyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)Nc1ccc(Oc2cccc3ccccc23)cc1
InChIInChI=1S/C20H18F3NO3S/c21-20(22,23)13-4-14-28(25,26)24-16-9-11-17(12-10-16)27-19-8-3-6-15-5-1-2-7-18(15)19/h1-3,5-12,24H,4,13-14H2
InChIKeyAMTFDWFENCQTCE-UHFFFAOYSA-N
XLogP5.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_B(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(4-naphthalen-1-yloxyphenyl)butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-(4-naphthalen-1-yloxyphenyl)butane-1-sulfonamide (CID 59962196) is 4,4,4-trifluoro-N-(4-naphthalen-1-yloxyphenyl)butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(4-naphthalen-1-yloxyphenyl)butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-(4-naphthalen-1-yloxyphenyl)butane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)Nc1ccc(Oc2cccc3ccccc23)cc1.
What is the InChIKey of 4,4,4-trifluoro-N-(4-naphthalen-1-yloxyphenyl)butane-1-sulfonamide?
The InChIKey is AMTFDWFENCQTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3S/c21-20(22,23)13-4-14-28(25,26)24-16-9-11-17(12-10-16)27-19-8-3-6-15-5-1-2-7-18(15)19/h1-3,5-12,24H,4,13-14H2.
What are the key properties of 4,4,4-trifluoro-N-(4-naphthalen-1-yloxyphenyl)butane-1-sulfonamide?
4,4,4-trifluoro-N-(4-naphthalen-1-yloxyphenyl)butane-1-sulfonamide has a molecular weight of 409.43 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(4-naphthalen-1-yloxyphenyl)butane-1-sulfonamide is sourced from PubChem (CID 59962196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).