4,4,4-trifluoro-N-[6-[6-(hydroxymethyl)naphthalen-1-yl]oxy-3-pyridinyl]butane-1-sulfonamide

C20H19F3N2O4S — CID 57017010

IUPAC4,4,4-trifluoro-N-[6-[6-(hydroxymethyl)naphthalen-1-yl]oxy-3-pyridinyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)Nc1ccc(Oc2cccc3cc(CO)ccc23)nc1
InChIInChI=1S/C20H19F3N2O4S/c21-20(22,23)9-2-10-30(27,28)25-16-6-8-19(24-12-16)29-18-4-1-3-15-11-14(13-26)5-7-17(15)18/h1,3-8,11-12,25-26H,2,9-10,13H2
InChIKeyQGANAFPGAZUCMT-UHFFFAOYSA-N
MW440.44 g/mol
LogP4.60
Rot. Bonds8

About 4,4,4-trifluoro-N-[6-[6-(hydroxymethyl)naphthalen-1-yl]oxy-3-pyridinyl]butane-1-sulfonamide

4,4,4-trifluoro-N-[6-[6-(hydroxymethyl)naphthalen-1-yl]oxy-3-pyridinyl]butane-1-sulfonamide (PubChem CID 57017010) has the molecular formula C20H19F3N2O4S and a molecular weight of 440.44 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[6-[6-(hydroxymethyl)naphthalen-1-yl]oxy-3-pyridinyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[6-[6-(hydroxymethyl)naphthalen-1-yl]oxy-3-pyridinyl]butane-1-sulfonamide
PubChem CID57017010
Molecular FormulaC20H19F3N2O4S
Molecular Weight440.44 g/mol
Exact Mass440.10
IUPAC Name4,4,4-trifluoro-N-[6-[6-(hydroxymethyl)naphthalen-1-yl]oxy-3-pyridinyl]butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)Nc1ccc(Oc2cccc3cc(CO)ccc23)nc1
InChIInChI=1S/C20H19F3N2O4S/c21-20(22,23)9-2-10-30(27,28)25-16-6-8-19(24-12-16)29-18-4-1-3-15-11-14(13-26)5-7-17(15)18/h1,3-8,11-12,25-26H,2,9-10,13H2
InChIKeyQGANAFPGAZUCMT-UHFFFAOYSA-N
XLogP4.60
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[6-[6-(hydroxymethyl)naphthalen-1-yl]oxy-3-pyridinyl]butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-[6-[6-(hydroxymethyl)naphthalen-1-yl]oxy-3-pyridinyl]butane-1-sulfonamide (CID 57017010) is 4,4,4-trifluoro-N-[6-[6-(hydroxymethyl)naphthalen-1-yl]oxy-3-pyridinyl]butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[6-[6-(hydroxymethyl)naphthalen-1-yl]oxy-3-pyridinyl]butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-[6-[6-(hydroxymethyl)naphthalen-1-yl]oxy-3-pyridinyl]butane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)Nc1ccc(Oc2cccc3cc(CO)ccc23)nc1.
What is the InChIKey of 4,4,4-trifluoro-N-[6-[6-(hydroxymethyl)naphthalen-1-yl]oxy-3-pyridinyl]butane-1-sulfonamide?
The InChIKey is QGANAFPGAZUCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4S/c21-20(22,23)9-2-10-30(27,28)25-16-6-8-19(24-12-16)29-18-4-1-3-15-11-14(13-26)5-7-17(15)18/h1,3-8,11-12,25-26H,2,9-10,13H2.
What are the key properties of 4,4,4-trifluoro-N-[6-[6-(hydroxymethyl)naphthalen-1-yl]oxy-3-pyridinyl]butane-1-sulfonamide?
4,4,4-trifluoro-N-[6-[6-(hydroxymethyl)naphthalen-1-yl]oxy-3-pyridinyl]butane-1-sulfonamide has a molecular weight of 440.44 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[6-[6-(hydroxymethyl)naphthalen-1-yl]oxy-3-pyridinyl]butane-1-sulfonamide is sourced from PubChem (CID 57017010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).