N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

C21H20F3NO3S — CID 90576066

IUPACN-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESO=S(=O)(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H20F3NO3S/c22-21(23,24)18-8-5-9-19(15-18)28-13-4-3-12-25-29(26,27)20-11-10-16-6-1-2-7-17(16)14-20/h5,8-11,14-15,25H,1-2,6-7,12-13H2
InChIKeyNLMFTSAELUDNCZ-UHFFFAOYSA-N
MW423.46 g/mol
LogP3.94
Rot. Bonds5

About N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide

N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (PubChem CID 90576066) has the molecular formula C21H20F3NO3S and a molecular weight of 423.46 g/mol. Its IUPAC name is N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
PubChem CID90576066
Molecular FormulaC21H20F3NO3S
Molecular Weight423.46 g/mol
Exact Mass423.11
IUPAC NameN-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
SMILESO=S(=O)(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H20F3NO3S/c22-21(23,24)18-8-5-9-19(15-18)28-13-4-3-12-25-29(26,27)20-11-10-16-6-1-2-7-17(16)14-20/h5,8-11,14-15,25H,1-2,6-7,12-13H2
InChIKeyNLMFTSAELUDNCZ-UHFFFAOYSA-N
XLogP3.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[3-(trifluoromethyl)phenoxy]but-2-ynylsulfamoyl]phenyl]acetamide
CID 71803054
N-[4-(2-fluorophenoxy)but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90574708
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 90576082
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propane-2-sulfonamide
CID 90576057
5-methyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]thiophene-2-sulfonamide
CID 90576044
N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90579555
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]propanamide
CID 90575804
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90577946
4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575908
3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 121131554
3,4-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 30366037
N-[4-(3-bromophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
CID 90576682

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The IUPAC name of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide (CID 90576066) is N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide.
What is the SMILES notation for N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The canonical SMILES for N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is O=S(=O)(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccc2c(c1)CCCC2.
What is the InChIKey of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
The InChIKey is NLMFTSAELUDNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3S/c22-21(23,24)18-8-5-9-19(15-18)28-13-4-3-12-25-29(26,27)20-11-10-16-6-1-2-7-17(16)14-20/h5,8-11,14-15,25H,1-2,6-7,12-13H2.
What are the key properties of N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide?
N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide has a molecular weight of 423.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide is sourced from PubChem (CID 90576066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).