4,4,4-trifluoro-N-[3-(6-methylnaphthalen-1-yl)oxyphenyl]butane-1-sulfonamide

C21H20F3NO3S — CID 57129065

IUPAC4,4,4-trifluoro-N-[3-(6-methylnaphthalen-1-yl)oxyphenyl]butane-1-sulfonamide
SMILESCc1ccc2c(Oc3cccc(NS(=O)(=O)CCCC(F)(F)F)c3)cccc2c1
InChIInChI=1S/C21H20F3NO3S/c1-15-9-10-19-16(13-15)5-2-8-20(19)28-18-7-3-6-17(14-18)25-29(26,27)12-4-11-21(22,23)24/h2-3,5-10,13-14,25H,4,11-12H2,1H3
InChIKeyAFNBCOOXKKYRNT-UHFFFAOYSA-N
MW423.46 g/mol
LogP6.02
Rot. Bonds7

About 4,4,4-trifluoro-N-[3-(6-methylnaphthalen-1-yl)oxyphenyl]butane-1-sulfonamide

4,4,4-trifluoro-N-[3-(6-methylnaphthalen-1-yl)oxyphenyl]butane-1-sulfonamide (PubChem CID 57129065) has the molecular formula C21H20F3NO3S and a molecular weight of 423.46 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[3-(6-methylnaphthalen-1-yl)oxyphenyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[3-(6-methylnaphthalen-1-yl)oxyphenyl]butane-1-sulfonamide
PubChem CID57129065
Molecular FormulaC21H20F3NO3S
Molecular Weight423.46 g/mol
Exact Mass423.11
IUPAC Name4,4,4-trifluoro-N-[3-(6-methylnaphthalen-1-yl)oxyphenyl]butane-1-sulfonamide
SMILESCc1ccc2c(Oc3cccc(NS(=O)(=O)CCCC(F)(F)F)c3)cccc2c1
InChIInChI=1S/C21H20F3NO3S/c1-15-9-10-19-16(13-15)5-2-8-20(19)28-18-7-3-6-17(14-18)25-29(26,27)12-4-11-21(22,23)24/h2-3,5-10,13-14,25H,4,11-12H2,1H3
InChIKeyAFNBCOOXKKYRNT-UHFFFAOYSA-N
XLogP6.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[3-(6-methylnaphthalen-1-yl)oxyphenyl]butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-[3-(6-methylnaphthalen-1-yl)oxyphenyl]butane-1-sulfonamide (CID 57129065) is 4,4,4-trifluoro-N-[3-(6-methylnaphthalen-1-yl)oxyphenyl]butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[3-(6-methylnaphthalen-1-yl)oxyphenyl]butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-[3-(6-methylnaphthalen-1-yl)oxyphenyl]butane-1-sulfonamide is Cc1ccc2c(Oc3cccc(NS(=O)(=O)CCCC(F)(F)F)c3)cccc2c1.
What is the InChIKey of 4,4,4-trifluoro-N-[3-(6-methylnaphthalen-1-yl)oxyphenyl]butane-1-sulfonamide?
The InChIKey is AFNBCOOXKKYRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3S/c1-15-9-10-19-16(13-15)5-2-8-20(19)28-18-7-3-6-17(14-18)25-29(26,27)12-4-11-21(22,23)24/h2-3,5-10,13-14,25H,4,11-12H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-[3-(6-methylnaphthalen-1-yl)oxyphenyl]butane-1-sulfonamide?
4,4,4-trifluoro-N-[3-(6-methylnaphthalen-1-yl)oxyphenyl]butane-1-sulfonamide has a molecular weight of 423.46 g/mol, XLogP of 6.02, 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-[3-(6-methylnaphthalen-1-yl)oxyphenyl]butane-1-sulfonamide is sourced from PubChem (CID 57129065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).