N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide

C18H16F3NO4S — CID 90575449

IUPACN-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccccc1OCC#CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO4S/c1-14-6-2-3-7-17(14)25-13-5-4-12-22-27(23,24)16-10-8-15(9-11-16)26-18(19,20)21/h2-3,6-11,22H,12-13H2,1H3
InChIKeyHYEUUMRMXMWUDP-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.25
Rot. Bonds6

About N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 90575449) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID90575449
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC NameN-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESCc1ccccc1OCC#CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO4S/c1-14-6-2-3-7-17(14)25-13-5-4-12-22-27(23,24)16-10-8-15(9-11-16)26-18(19,20)21/h2-3,6-11,22H,12-13H2,1H3
InChIKeyHYEUUMRMXMWUDP-UHFFFAOYSA-N
XLogP3.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylphenoxy)-N'-[4-(trifluoromethoxy)phenyl]sulfonylacetohydrazide
CID 8505935
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575717
N-[4-(2-methylphenoxy)but-2-ynyl]pyridine-3-sulfonamide
CID 90575421
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90578727
N-[4-(2-chlorophenoxy)but-2-ynyl]-4-(trifluoromethyl)benzenesulfonamide
CID 90575054
2-methoxy-N-[4-(2-methylphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575454
4-fluoro-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzenesulfonamide
CID 90575714
N-(4-quinolin-7-yloxybut-2-ynyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 90580361
5-methyl-N-[4-(2-methylphenoxy)but-2-ynyl]thiophene-2-sulfonamide
CID 90575443
N-[4-(2-methylphenoxy)but-2-ynyl]-2-nitrobenzenesulfonamide
CID 90575428
N-[2-(2-methylphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 9301745
4-methoxy-N-[4-(2-methoxyphenoxy)but-2-ynyl]-3-methylbenzenesulfonamide
CID 90575722

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 90575449) is N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide is Cc1ccccc1OCC#CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is HYEUUMRMXMWUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4S/c1-14-6-2-3-7-17(14)25-13-5-4-12-22-27(23,24)16-10-8-15(9-11-16)26-18(19,20)21/h2-3,6-11,22H,12-13H2,1H3.
What are the key properties of N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 399.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylphenoxy)but-2-ynyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 90575449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).